1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylic acid

• ChemBase编号: 119922
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: c12c([nH]c3c1cc(C(=O)O)cc3)CCNC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1CNCCc1[nH]2
• InChI: InChI=1S/C12H12N2O2/c15-12(16)7-1-2-10-8(5-7)9-6-13-4-3-11(9)14-10/h1-2,5,13-14H,3-4,6H2,(H,15,16)
• InChIKey: UZNWFVREQIRICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylic acid
• IUPAC传统名: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylic acid
• 别名: 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

登记号

• PubChem SID: 162108231
• PubChem CID: 23377645

理论计算性质

• Acid pKa: 3.8453465
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4598697
• LogD (pH = 7.4): -1.4555093
• Log P: -1.4535767
• 摩尔折射率: 60.9462 cm^3
• 极化性: 24.09453 Å^3
• 极化表面积: 65.12 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