2-[(3-aminophenyl)formamido]acetic acid

• ChemBase ID: 120000
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(NCC(=O)O)c1cc(N)ccc1
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C9H10N2O3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
• InChIKey: BPHIOAMLFZIGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminophenyl)formamido]acetic acid
• IUPAC Traditional name: [(3-aminophenyl)formamido]acetic acid
• Synonyms: 2-(3-aminobenzamido)acetic acid

Database IDs

• PubChem SID: 162108164
• PubChem CID: 14127252

CALCULATED PROPERTIES

• Acid pKa: 2.664795
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0903165
• LogD (pH = 7.4): -3.5988603
• Log P: -0.917503
• Molar Refractivity: 50.8181 cm^3
• Polarizability: 18.570635 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true