3-{[(4-chlorophenyl)formohydrazido]carbonyl}-2-methylquinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase编号: 82888
• 分子式: C17H13ClN4O4
• 平均质量: 372.76252
• 单一同位素质量: 372.0625326
• SMILES: [n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)NNC(=O)c1ccc(cc1)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)NNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C17H13ClN4O4/c1-10-15(22(26)14-5-3-2-4-13(14)21(10)25)17(24)20-19-16(23)11-6-8-12(18)9-7-11/h2-9H,1H3,(H,19,23)(H,20,24)
• InChIKey: UWHLLNQPAGQGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chlorophenyl)formohydrazido]carbonyl}-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 3-{[(4-chlorophenyl)formohydrazido]carbonyl}-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
• 别名: 2-{[2-(4-chlorobenzoyl)hydrazino]carbonyl}-3-methylquinoxalinediium-1,4-diolate

登记号

• MDL号: MFCD00277300
• PubChem SID: 162070007
• PubChem CID: 2779257

理论计算性质

• Acid pKa: 9.513792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97514915
• LogD (pH = 7.4): 0.9722383
• Log P: 0.97518647
• 摩尔折射率: 97.6492 cm^3
• 极化性: 35.979008 Å^3
• 极化表面积: 109.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true