2-[(2-methylphenyl)carbamoyl]acetic acid

• ChemBase ID: 307857
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)O
• InChI: InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)11-9(12)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: ZVSXBFLEXYCRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(2-methylphenyl)carbamoyl]acetic acid
• Synonyms: 3-[(2-methylphenyl)amino]-3-oxopropanoic acid

Database IDs

• CAS Number: 78987-20-9
• MDL Number: MFCD09157986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28969458
• LogD (pH = 7.4): -1.4227432
• Log P: 1.616606
• Molar Refractivity: 52.3063 cm^3
• Polarizability: 19.358784 Å^3
• Polar Surface Area: 66.4 Å^2