3-(2-aminoacetamido)benzoic acid

• ChemBase ID: 123857
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(c1cc(NC(=O)CN)ccc1)O
• Canonical SMILES: NCC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
• InChIKey: PLKGBNFZKJHHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoacetamido)benzoic acid
• IUPAC Traditional name: 3-(2-aminoacetamido)benzoic acid
• Synonyms: 3-(2-aminoacetamido)benzoic acid

Database IDs

• PubChem SID: 162218210
• PubChem CID: 18405509

CALCULATED PROPERTIES

• Acid pKa: 3.9193156
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3220148
• LogD (pH = 7.4): -2.407101
• Log P: -2.31858
• Molar Refractivity: 51.5369 cm^3
• Polarizability: 19.10294 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true