2,3-dihydroxyquinoxaline-6-carboxylic acid

• ChemBase ID: 120740
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: n1c(c(nc2c1cc(C(=O)O)cc2)O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(c(n2)O)O
• InChI: InChI=1S/C9H6N2O4/c12-7-8(13)11-6-3-4(9(14)15)1-2-5(6)10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)
• InChIKey: YGJDUUUPLPMKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxyquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 2,3-dihydroxyquinoxaline-6-carboxylic acid
• Synonyms: 2,3-dihydroxyquinoxaline-6-carboxylic acid

Database IDs

• PubChem SID: 162215093
• PubChem CID: 84211

CALCULATED PROPERTIES

• Acid pKa: 3.882042
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.08458157
• LogD (pH = 7.4): -1.6843926
• Log P: 1.5384457
• Molar Refractivity: 49.2954 cm^3
• Polarizability: 19.656128 Å^3
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true