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

• ChemBase编号: 187014
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccccc2C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H18N2O2/c1-11-6-2-3-7-12(11)17-18-14(10-16(21-17)19(22)23)13-8-4-5-9-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)
• InChIKey: ZWUFJJZEDYFKJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242924
• PubChem CID: 3575288

理论计算性质

• Acid pKa: 2.0433621
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.116877
• LogD (pH = 7.4): 1.0861326
• Log P: 1.1168842
• 摩尔折射率: 88.7335 cm^3
• 极化性: 35.58234 Å^3
• 极化表面积: 65.12 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds