2-[(3,5-dichlorophenyl)carbamoyl]acetic acid

• ChemBase ID: 307869
• Molecular Formular: C9H7Cl2NO3
• Molecular Mass: 248.06278
• Monoisotopic Mass: 246.98029845
• SMILES: C(=O)(CC(=O)O)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)cc(c1)Cl)CC(=O)O
• InChI: InChI=1S/C9H7Cl2NO3/c10-5-1-6(11)3-7(2-5)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: NELMPJIYQJFINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dichlorophenyl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(3,5-dichlorophenyl)carbamoyl]acetic acid
• Synonyms: 3-[(3,5-dichlorophenyl)amino]-3-oxopropanoic acid

Database IDs

• CAS Number: 53219-94-6
• MDL Number: MFCD08685836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14258072
• LogD (pH = 7.4): -1.1116256
• Log P: 2.311274
• Molar Refractivity: 56.8747 cm^3
• Polarizability: 21.506268 Å^3
• Polar Surface Area: 66.4 Å^2