1-(3,4-dihydroxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 188459
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)O)O)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc(c(c2)O)O)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H16N2O4/c21-14-6-5-9(7-15(14)22)16-17-11(8-13(20-16)18(23)24)10-3-1-2-4-12(10)19-17/h1-7,13,16,19-22H,8H2,(H,23,24)
• InChIKey: LNQLXMJBKUUMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydroxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-(3,4-dihydroxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164244369
• PubChem CID: 3723360

理论计算性质

• Acid pKa: 1.5043523
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.0038505378
• LogD (pH = 7.4): -0.11613579
• Log P: -0.0027981761
• 摩尔折射率: 87.6541 cm^3
• 极化性: 34.99489 Å^3
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds