2-[(3-chloro-4-fluorophenyl)carbamoyl]acetic acid

• ChemBase ID: 307856
• Molecular Formular: C9H7ClFNO3
• Molecular Mass: 231.6081832
• Monoisotopic Mass: 231.00984899
• SMILES: C(=O)(CC(=O)O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CC(=O)O
• InChI: InChI=1S/C9H7ClFNO3/c10-6-3-5(1-2-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: FTLYYVGOFRQPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-4-fluorophenyl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(3-chloro-4-fluorophenyl)carbamoyl]acetic acid
• Synonyms: 3-[(3-chloro-4-fluorophenyl)amino]-3-oxopropanoic acid

Database IDs

• CAS Number: 905810-26-6
• MDL Number: MFCD08685824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35826677
• LogD (pH = 7.4): -1.5816966
• Log P: 1.8499312
• Molar Refractivity: 52.2863 cm^3
• Polarizability: 19.384916 Å^3
• Polar Surface Area: 66.4 Å^2