4-[(3-chlorophenyl)carbamoyl]butanoic acid

• ChemBase ID: 310672
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(Nc1cc(Cl)ccc1)CCCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CCCC(=O)O
• InChI: InChI=1S/C11H12ClNO3/c12-8-3-1-4-9(7-8)13-10(14)5-2-6-11(15)16/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)
• InChIKey: IOGZUZWYWFERNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chlorophenyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(3-chlorophenyl)carbamoyl]butanoic acid
• Synonyms: 5-[(3-chlorophenyl)amino]-5-oxopentanoic acid

Database IDs

• CAS Number: 197170-08-4
• MDL Number: MFCD00090073

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50878227
• LogD (pH = 7.4): -1.1127677
• Log P: 2.0844324
• Molar Refractivity: 61.2201 cm^3
• Polarizability: 23.186588 Å^3
• Polar Surface Area: 66.4 Å^2