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

• ChemBase编号: 182234
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1cc([N+](=O)[O-])ccc1O)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cc(ccc2O)[N+](=O)[O-])c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H15N3O5/c22-15-6-5-9(21(25)26)7-12(15)17-16-11(8-14(20-17)18(23)24)10-3-1-2-4-13(10)19-16/h1-7,14,17,19-20,22H,8H2,(H,23,24)
• InChIKey: NSDWXCZFGBHFQY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238144
• PubChem CID: 3837514

理论计算性质

• Acid pKa: 1.0300876
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.046473987
• LogD (pH = 7.4): -1.2963185
• Log P: 0.22616364
• 摩尔折射率: 92.9979 cm^3
• 极化性: 36.264885 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

• 分类: Derivatives & analogs of Natural Compounds