2-(carboxyformamido)benzoic acid

• ChemBase ID: 2350
• Molecular Formular: C9H7NO5
• Molecular Mass: 209.15558
• Monoisotopic Mass: 209.03242233
• SMILES: c1cc(c(cc1)C(=O)O)NC(=O)C(=O)O
• Canonical SMILES: O=C(C(=O)O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)
• InChIKey: QBYNNSFEMMNINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxyformamido)benzoic acid
• IUPAC Traditional name: 2-(oxalyl-amino)-benzoic acid
• Synonyms: 2-(Oxalyl-Amino)-Benzoic Acid

Database IDs

• PubChem SID: 46505623; 160965801
• PubChem CID: 444764

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1060214
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6063497
• LogD (pH = 7.4): -5.399824
• Log P: 1.4781332
• Molar Refractivity: 49.9721 cm^3
• Polarizability: 18.244352 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.36
• LOG S: -2.36
• Solubility (Water): 9.22e-01 g/l

DETAILS

DrugBank - DB02622

Drug information: experimental