2-[(3-chloro-2-methylphenyl)carbamoyl]acetic acid

• ChemBase ID: 307864
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)CC(=O)O
• Canonical SMILES: Cc1c(NC(=O)CC(=O)O)cccc1Cl
• InChI: InChI=1S/C10H10ClNO3/c1-6-7(11)3-2-4-8(6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: VVNXMYXMBHDKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78096-13-6
• MDL Number: MFCD08691698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5114713
• LogD (pH = 7.4): -1.0450375
• Log P: 2.2206507
• Molar Refractivity: 57.1111 cm^3
• Polarizability: 21.289812 Å^3
• Polar Surface Area: 66.4 Å^2