3-amino-4-acetamidobenzoic acid

• ChemBase ID: 2017
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(O)c1cc(N)c(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1N)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
• InChIKey: MJMLUICFHWSBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-acetamidobenzoic acid
• IUPAC Traditional name: 3-amino-4-acetamidobenzoic acid
• Synonyms: 4-(Acetylamino)-3-Amino Benzoic Acid

Database IDs

• PubChem SID: 46507425; 160965472
• PubChem CID: 446367

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.861362
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.692726
• LogD (pH = 7.4): -2.4620004
• Log P: 0.03961314
• Molar Refractivity: 52.8776 cm^3
• Polarizability: 18.737835 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.58
• LOG S: -1.93
• Solubility (Water): 2.29e+00 g/l

DETAILS

DrugBank - DB02268

Drug information: experimental