3-[(3-fluorophenyl)carbamoyl]propanoic acid

• ChemBase ID: 310599
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: C(=O)(Nc1cc(F)ccc1)CCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)F)CCC(=O)O
• InChI: InChI=1S/C10H10FNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: DEMYDUHFZZUBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(3-fluorophenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(3-fluorophenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 25589-40-6
• MDL Number: MFCD00239240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45811826
• LogD (pH = 7.4): -2.0513535
• Log P: 1.1785209
• Molar Refractivity: 52.0307 cm^3
• Polarizability: 19.197556 Å^3
• Polar Surface Area: 66.4 Å^2