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

• ChemBase编号: 183356
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(O)ccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H16N2O3/c21-11-5-3-4-10(8-11)16-17-13(9-15(20-16)18(22)23)12-6-1-2-7-14(12)19-17/h1-8,15-16,19-21H,9H2,(H,22,23)
• InChIKey: KLUQZQYGFCCIQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239266
• PubChem CID: 3128009

理论计算性质

• Acid pKa: 1.7168838
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.30468443
• LogD (pH = 7.4): 0.20736091
• Log P: 0.3055189
• 摩尔折射率: 85.6732 cm^3
• 极化性: 34.39551 Å^3
• 极化表面积: 85.35 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

• 分类: Derivatives & analogs of Natural Compounds