2-[(4-amino-2-chlorophenyl)formamido]acetic acid

• ChemBase ID: 123793
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: c1(C(=O)NCC(=O)O)c(cc(cc1)N)Cl
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1Cl)N
• InChI: InChI=1S/C9H9ClN2O3/c10-7-3-5(11)1-2-6(7)9(15)12-4-8(13)14/h1-3H,4,11H2,(H,12,15)(H,13,14)
• InChIKey: FUEOPNJWDBOWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218146
• PubChem CID: 15925740

CALCULATED PROPERTIES

• Acid pKa: 3.6253705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8416752
• LogD (pH = 7.4): -3.115434
• Log P: -0.14182894
• Molar Refractivity: 55.6229 cm^3
• Polarizability: 20.537344 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true