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

• ChemBase编号: 80228
• 分子式: C14H10N2O2
• 平均质量: 238.2414
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-phenylquinoxalin-1-ium-1-olate
• IUPAC传统名: 3-hydroxy-2-phenylquinoxalin-1-ium-1-olate
• 别名: 3-hydroxy-2-phenylquinoxalin-1-ium-1-olate

登记号

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

理论计算性质

• Acid pKa: 10.729762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5757623
• LogD (pH = 7.4): 2.5755644
• Log P: 2.575765
• 摩尔折射率: 68.6345 cm^3
• 极化性: 28.14081 Å^3
• 极化表面积: 58.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true