2-(phenylcarbamoyl)acetic acid

• ChemBase ID: 308121
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(CC(=O)O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CC(=O)O
• InChI: InChI=1S/C9H9NO3/c11-8(6-9(12)13)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)
• InChIKey: NOJXRHBIVBIMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylcarbamoyl)acetic acid
• IUPAC Traditional name: 2-carboxyacetanilide
• Synonyms: 3-anilino-3-oxopropanoic acid

Database IDs

• CAS Number: 15580-32-2
• MDL Number: MFCD00201977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36603877
• LogD (pH = 7.4): -2.0313148
• Log P: 1.1031846
• Molar Refractivity: 47.2651 cm^3
• Polarizability: 17.602184 Å^3
• Polar Surface Area: 66.4 Å^2