3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid

• ChemBase ID: 310519
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N2O3/c13-9(14)5-6-12-8-4-2-1-3-7(8)11-10(12)15/h1-4H,5-6H2,(H,11,15)(H,13,14)
• InChIKey: KTUDVLVVDHKDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoic acid
• Synonyms: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoic acid

Database IDs

• CAS Number: 75655-44-6
• MDL Number: MFCD18840409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6690208
• LogD (pH = 7.4): -2.2911162
• Log P: 0.9054048
• Molar Refractivity: 53.8947 cm^3
• Polarizability: 19.86292 Å^3
• Polar Surface Area: 69.64 Å^2