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

• ChemBase编号: 310481
• 分子式: C13H13NO2
• 平均质量: 215.24782
• 单一同位素质量: 215.09462866
• SMILES: c12[nH]c3c(c1CCCC2C(=O)O)cccc3
• Canonical SMILES: OC(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C13H13NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-2,4,7,10,14H,3,5-6H2,(H,15,16)
• InChIKey: QFLIXPBSNSYURJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 42497-46-1
• MDL号: MFCD08273450

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7441382
• LogD (pH = 7.4): -0.032964002
• Log P: 2.6670077
• 摩尔折射率: 60.7441 cm^3
• 极化性: 24.441988 Å^3
• 极化表面积: 53.09 Å^2