Small Molecule Registration

Register proprietary small molecule structures into an electronic compound database

The Small Molecule Registration app enables scientists to register synthesized small molecules into a fully searchable electronic archive to facilitate sample management and tracking. The app is powered by ChemAxon's Marvin JS and JChem Base software, which provide chemically aware structural representations, automatic calculation of chemical properties and retrieval of other compound details such as IUPAC names and CAS registry numbers.

Scientists can use any device to register compounds individually or in batch, via a Structure Data (SD) file, and can query the database to quickly locate registered small molecules. Provides cradle-to-grave documentation on molecules, enabling your organization to accurately track the storage, characterization and testing of critical proprietary compounds.

Functionality

• Register small molecules individually or in batch mode from an SD file
• Collect structure and chemical property details, including IUPAC name, molecular formula and weight, exact mass, SMILE, CAS registry number, similarity, topological polar surface area, cLogP, H bond donors & acceptors and rotatable bonds
• Manage lot and inventory details, including salt forms and equivalents and container and location information 
• Track the use and characterization of molecules by leveraging the integration with other relevant PFS Marketplace apps