4-hydroxy-3-oxo-3,4-dihydroquinoxalin-1-ium-1-olate

• ChemBase ID: 183773
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [n+]1(cc(=O)n(c2c1cccc2)O)[O-]
• Canonical SMILES: [O-][n+]1cc(=O)n(c2c1cccc2)O
• InChI: InChI=1S/C8H6N2O3/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,13H
• InChIKey: NQBLMUFPAWXLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-oxo-3,4-dihydroquinoxalin-1-ium-1-olate
• IUPAC Traditional name: 4-hydroxy-3-oxoquinoxalin-1-ium-1-olate

Database IDs

• PubChem SID: 164239683
• PubChem CID: 338463

CALCULATED PROPERTIES

• Acid pKa: 8.164025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5411893
• LogD (pH = 7.4): 0.47344682
• Log P: 0.5421257
• Molar Refractivity: 54.2923 cm^3
• Polarizability: 16.36668 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds