6-(pyrimidin-5-yl)quinoxaline-2,3-diol

• ChemBase ID: 864448
• Molecular Formular: C12H8N4O2
• Molecular Mass: 240.21752
• Monoisotopic Mass: 240.06472552
• SMILES: n1c(c(nc2c1cc(c1cncnc1)cc2)O)O
• Canonical SMILES: Oc1nc2ccc(cc2nc1O)c1cncnc1
• InChI: InChI=1S/C12H8N4O2/c17-11-12(18)16-10-3-7(1-2-9(10)15-11)8-4-13-6-14-5-8/h1-6H,(H,15,17)(H,16,18)
• InChIKey: YXZBJIYICJYRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrimidin-5-yl)quinoxaline-2,3-diol
• IUPAC Traditional name: 6-(pyrimidin-5-yl)quinoxaline-2,3-diol
• Synonyms: 6-pyrimidin-5-ylquinoxaline-2,3-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 6
• H Donor: 2
• Log P: 2.03
• LOG S: -2.69
• Polar Surface Area: 92.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.156458
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6045532
• LogD (pH = 7.4): 1.6045024
• Log P: 1.6045778
• Molar Refractivity: 63.8397 cm^3
• Polarizability: 26.435795 Å^3
• Polar Surface Area: 92.02 Å^2
• Rotatable Bonds: 1