15-oxo-12-oxa-1,11,13-triazatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-5(16),6,8,10,13-pentaen-13-ium-13-olate

• ChemBase编号: 81956
• 分子式: C12H9N3O3
• 平均质量: 243.21816
• 单一同位素质量: 243.06439116
• SMILES: [n+]1(c2c(no1)c1cccc3c1n(c2=O)CCC3)[O-]
• Canonical SMILES: [O-][n+]1onc2c1c(=O)n1CCCc3c1c2ccc3
• InChI: InChI=1S/C12H9N3O3/c16-12-11-9(13-18-15(11)17)8-5-1-3-7-4-2-6-14(12)10(7)8/h1,3,5H,2,4,6H2
• InChIKey: DPHKPCHJPXDGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-oxo-12-oxa-1,11,13-triazatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-5(16),6,8,10,13-pentaen-13-ium-13-olate
• IUPAC传统名: 15-oxo-12-oxa-1,11,13-triazatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-5(16),6,8,10,13-pentaen-13-ium-13-olate
• 别名: 8-oxo-5,6-dihydro-4H,8H-[1,2,5]oxadiazolo[3,4-c]pyrido[3,2,1-ij]quinolin-9-ium-9-olate

登记号

• MDL号: MFCD00276834
• PubChem SID: 162069075
• PubChem CID: 2777964

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5926
• LogD (pH = 7.4): 0.5926
• Log P: 0.5926
• 摩尔折射率: 84.6232 cm^3
• 极化性: 24.017254 Å^3
• 极化表面积: 71.8 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true