Development & Manufacturing Products & Services

11. Contract DSCSA Serialization Packaging Services 6/23/2026

    Personalized DSCSA Serialization and Aggregation management from individual bottle and carton serialization to rework and repackaging, seamless data integration. Experience, speed, and agility results in rapid turnaround of serialization projects, typically within just a few days.

12. Calculate Physicochemical Properties 6/11/2026

    Calculators & Predictors for LogP, LogD, pK_a, Aqueous Solubility, and more…

    The physicochemical properties of a molecule can help you better understand its likely behavior, support QSPR high-throughput screening (HTS) of libraries, and data-driven lead optimization.

    ACD/PhysChem Suite is made up of a number of prediction modules. It provides high-quality, structure-based calculations of physicochemical properties.

    • Predict aqueous solubility,^* boiling point, logD,^* logP,^* pK_a,^* Sigma, and other molecular descriptors for organic compounds, from structure
    • Evaluate the calculated results with sorting, plotting tools
    • Assess the reliability of predicted physicochemical property values
    • Investigate quantitative structure-property relationships, structure modifications, and/or lead optimization for a target profile
    • Train predictors with experimental data to better reflect novel chemical space
    • Include custom models and in-house prediction algorithms

    ^*Models are trainable with experimental data

13. Insights For Data-Driven Decisions 6/11/2026

    The Percepta Platform is a portfolio of software applications and a technology ecosystem for predicting and managing physicochemical, ADME/Tox, and other molecular property data.

    With Percepta applications you can predict molecular properties from structure, and train models with experimental data. You can even include custom models created in-house to centrally manage in silico calculations and training sets for distribution so that everyone calculating property data is using up-to-date information.

14. NMR Software For Data Analysis And Structure Verification 6/11/2026

    The Ultimate NMR Software for Data Interpretation, Structure Characterization & Knowledge Management

    ACD/NMR Workbook Suite is a comprehensive NMR software application. It features a full suite of advanced processing, analysis, and databasing functionalities for 1D and 2D NMR data from all major vendor formats.

    Use NMR Workbook Suite to:

    • Process and analyze NMR data easily with synchronized peak picking and assignment across datasets
    • Reliably verify chemical structures
    • Quantify and analyze mixtures
    • Create comprehensive reports and publication-ready data
    • Share, manage, and store live NMR spectra linked with structures
15. Predict NMR Spectra With Confidence 6/11/2026

    The Most Accurate 1D and 2D NMR Predictors

    From experimental design to data interpretation, ACD/Labs’ NMR predictors can significantly speed up your workflow. Use ACD/NMR Predictors to:

    • Predict a complete set of 1D and 2D NMR spectra, for ¹H, ¹³C, ¹⁵N, ¹⁹F, and ³¹P nuclei from a chemical structure
    • Calculate chemical shifts and coupling constants in seconds
    • Train the algorithms with in-house data to improve accuracy for novel chemical space
16. Generate IUPAC Names From Chemical Structures 6/11/2026

    Get Systematic Chemical Names for Structures, and Produce Structures from Names

    ACD/Name generates chemical names according to IUPAC rules, converts chemical names to structures, and easily handles challenging areas of nomenclature.

    • Generate names for organic; biochemical; and some inorganic, organometallic, and polymer structures
    • Convert systematic or trivial names to structures
17. Elucidate Complex Structures From Real Data 6/11/2026

    Characterize the Best-Fit Structure for Your NMR and MS Data

    ACD/Structure Elucidator Suite is the industry-leading software solution for computer-assisted structure elucidation (CASE). It offers a reliable workflow and accurate results for de novo elucidation of complex organic compound structures.

    Use Structure Elucidator Suite to:

    • Determine structures using NMR and other analytical data
    • Generate all the candidate structures that fit your NMR and MS data
    • Rank the generated structures and identify the most probable one
    • Determine 3D configuration from a 2D structure using NOESY/ROESY data
    • Dereplicate previously identified compounds
    • Search fragment databases or manually define fragments for partially known structures
    • Report the final structure and add SDFiles to the prediction databases
18. Mass Spectrometry Software For Spectral Interpretation And Characterization 6/11/2026

    One MS Software for All Your Mass Spectral Data Analysis and Management

    ACD/MS Workbook Suite is an all-in-one package for MS data handling.

    • Process MS, LC/MS, and GC/MS data acquired with instruments from any major vendor
    • Auto-annotate peaks and associate them with compound structures
    • Identify unknowns by deconvoluting spectra and searching databases for spectral matches
    • Create easily shareable and searchable spectral databases
19. Our Most Advanced MS Toolset For Structure Characterization 6/11/2026

    Characterize Samples and Identify Unknown Components

    Do you often need to identify unknown compounds from complex samples? ACD/MS Structure ID Suite offers a simple, replicable workflow for generating and narrowing down structural candidates.

    • Deconvolute complex LC/MS and GC/MS data into individual component traces
    • Search proprietary and commercial databases for spectral matches
    • Search PubChem for accurate-mass and molecular-formula matches
    • Narrow down candidate structures by retention time and fragment include/exclude lists
20. Predict MS Fragments For Your Compound 6/11/2026

    Rules-Based Fragment Prediction for Mass Spectrometry

    ACD/MS Fragmenter helps you predict mass spectral fragmentation in seconds. Have more confidence in your compound IDs, learn about fragmentation mechanisms, and publish your results easily.

    It’s as simple as this:

    • Draw your compound
    • Select the ionization polarity and fragmentation options
    • View its fragmentation tree