MolSuite DB^TM

MolSuite DB is a collection of physicochemical properties of over 20,000 organic compounds. All entries include three-dimensional structures calculated by molecular mechanics. Values are complete with literature references and experimental conditions. Multiple entries are listed where different literature values were found.

The following properties are included:

• chemical name and synonyms
• 3D MM optimized structure
• chemical formula
• CAS Registry Number
• Beilstein Registry Number
• normal boiling point
• normal melting point
• density
• refractive index
• enthalpy of formation
• entropy
• vapor pressure
• water solubility
• pKa
• Henry's law constant
• n-octanol/water partition coefficient (log(p))
• cyclohexanol/water partition coefficient

The database can be searched by:

• compound name or synonyms
• CAS registry number
• Beilstein Registry Number
• chemical formula
• property ranges
• molecular weight ranges
• substructure presence