2-[(2-oxo-2-phenylethyl)carbamoyl]benzoic acid

• ChemBase ID: 57795
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c1(C(=O)NCC(=O)c2ccccc2)c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1ccccc1)CNC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H13NO4/c18-14(11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-13(12)16(20)21/h1-9H,10H2,(H,17,19)(H,20,21)
• InChIKey: VQRLTLHFHCPVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-2-phenylethyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(2-oxo-2-phenylethyl)carbamoyl]benzoic acid
• Synonyms: 2-{[(2-Oxo-2-phenylethyl)amino]carbonyl}-benzoic acid

Database IDs

• MDL Number: MFCD01306904
• PubChem SID: 162062558
• PubChem CID: 272806

CALCULATED PROPERTIES

• Acid pKa: 3.6623168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10215655
• LogD (pH = 7.4): -1.3828986
• Log P: 1.9373674
• Molar Refractivity: 77.191 cm^3
• Polarizability: 28.83762 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false