3-(hydrazinecarbonyl)-2-methylquinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase编号: 82886
• 分子式: C10H10N4O3
• 平均质量: 234.2114
• 单一同位素质量: 234.0752902
• SMILES: [n+]1(c(c([n+](c2c1cccc2)[O-])C)C(=O)NN)[O-]
• Canonical SMILES: NNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C10H10N4O3/c1-6-9(10(15)12-11)14(17)8-5-3-2-4-7(8)13(6)16/h2-5H,11H2,1H3,(H,12,15)
• InChIKey: SAAFAQUUYXAZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydrazinecarbonyl)-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 3-(hydrazinecarbonyl)-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• 别名: 2-(hydrazinocarbonyl)-3-methylquinoxalinediium-1,4-diolate

登记号

• MDL号: MFCD00867303
• PubChem SID: 162070005
• PubChem CID: 208897

理论计算性质

• Acid pKa: 9.721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.190513
• LogD (pH = 7.4): -1.1918972
• Log P: -1.190059
• 摩尔折射率: 63.7921 cm^3
• 极化性: 23.069958 Å^3
• 极化表面积: 106.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true