3-hydroxy-2-phenylquinoxalin-1-ium-1-olate

• ChemBase ID: 80228
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: [n+]1(c(c(nc2ccccc12)O)c1ccccc1)[O-]
• Canonical SMILES: Oc1nc2ccccc2[n+](c1c1ccccc1)[O-]
• InChI: InChI=1S/C14H10N2O2/c17-14-13(10-6-2-1-3-7-10)16(18)12-9-5-4-8-11(12)15-14/h1-9H,(H,15,17)
• InChIKey: JUJNJFGOMPIJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-phenylquinoxalin-1-ium-1-olate
• IUPAC Traditional name: 3-hydroxy-2-phenylquinoxalin-1-ium-1-olate
• Synonyms: 3-hydroxy-2-phenylquinoxalin-1-ium-1-olate

Database IDs

• MDL Number: MFCD00829386
• PubChem SID: 162067348
• PubChem CID: 736441

CALCULATED PROPERTIES

• Acid pKa: 10.729762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5757623
• LogD (pH = 7.4): 2.5755644
• Log P: 2.575765
• Molar Refractivity: 68.6345 cm^3
• Polarizability: 28.14081 Å^3
• Polar Surface Area: 58.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true