8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

• ChemBase编号: 119992
• 分子式: C11H7NO5
• 平均质量: 233.17698
• 单一同位素质量: 233.03242233
• SMILES: c1(c(c2c(nc1)cc1c(c2)OCO1)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cc1c(c2)OCO1
• InChI: InChI=1S/C11H7NO5/c13-10-5-1-8-9(17-4-16-8)2-7(5)12-3-6(10)11(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: SNHCYVGJJIKKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
• IUPAC传统名: 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
• 别名: 8-hydroxy-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

登记号

• PubChem SID: 162108248
• PubChem CID: 152261

理论计算性质

• Acid pKa: 3.776305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22283725
• LogD (pH = 7.4): -1.6127344
• Log P: 1.7581515
• 摩尔折射率: 54.9833 cm^3
• 极化性: 22.394745 Å^3
• 极化表面积: 88.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds