3-[(4-amino-2-chlorophenyl)formamido]propanoic acid

• ChemBase ID: 123794
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: c1(c(cc(cc1)N)Cl)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc(cc1Cl)N
• InChI: InChI=1S/C10H11ClN2O3/c11-8-5-6(12)1-2-7(8)10(16)13-4-3-9(14)15/h1-2,5H,3-4,12H2,(H,13,16)(H,14,15)
• InChIKey: HYKDWQHRQYSVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-amino-2-chlorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(4-amino-2-chlorophenyl)formamido]propanoic acid
• Synonyms: 3-(4-amino-2-chlorobenzamido)propanoic acid

Database IDs

• PubChem SID: 162218147
• PubChem CID: 45492331

CALCULATED PROPERTIES

• Acid pKa: 3.8919053
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.22467
• LogD (pH = 7.4): -2.7508795
• Log P: 0.22531055
• Molar Refractivity: 60.3223 cm^3
• Polarizability: 22.354403 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true