1-(2-hydroxy-3-methyl-5-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 188216
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(cc([N+](=O)[O-])c1)C)O)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cc(cc(c2O)C)[N+](=O)[O-])c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H17N3O5/c1-9-6-10(22(26)27)7-13(18(9)23)17-16-12(8-15(21-17)19(24)25)11-4-2-3-5-14(11)20-16/h2-7,15,17,20-21,23H,8H2,1H3,(H,24,25)
• InChIKey: CTIPGICZGLESJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-3-methyl-5-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxy-3-methyl-5-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164244126
• PubChem CID: 3592968

理论计算性质

• Acid pKa: 1.1250932
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.65856844
• LogD (pH = 7.4): -0.48124492
• Log P: 0.7407448
• 摩尔折射率: 98.0391 cm^3
• 极化性: 38.027306 Å^3
• 极化表面积: 131.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (4:1)
• 分类: Derivatives & analogs of Natural Compounds