6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid

• ChemBase编号: 310670
• 分子式: C14H15NO2
• 平均质量: 229.2744
• 单一同位素质量: 229.11027873
• SMILES: c12[nH]c3c(c1CCCC2C(=O)O)cc(cc3)C
• Canonical SMILES: OC(=O)C1CCCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C14H15NO2/c1-8-5-6-12-11(7-8)9-3-2-4-10(14(16)17)13(9)15-12/h5-7,10,15H,2-4H2,1H3,(H,16,17)
• InChIKey: ZHHYZWVFPWNKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
• IUPAC传统名: 6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
• 别名: 6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid

登记号

• CAS号: 49844-27-1
• MDL号: MFCD00563905

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3155394
• LogD (pH = 7.4): 0.53771853
• Log P: 3.180429
• 摩尔折射率: 65.7853 cm^3
• 极化性: 26.20656 Å^3
• 极化表面积: 53.09 Å^2