5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid

• ChemBase编号: 306839
• 分子式: C10H11NO2
• 平均质量: 177.19984
• 单一同位素质量: 177.0789786
• SMILES: N1C(C(=O)O)Cc2c1ccc(c2)C
• Canonical SMILES: OC(=O)C1Cc2c(N1)ccc(c2)C
• InChI: InChI=1S/C10H11NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-4,9,11H,5H2,1H3,(H,12,13)
• InChIKey: OSIPNOMHRFQTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
• 别名: 5-methylindoline-2-carboxylic acid

登记号

• MDL号: MFCD09055249

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46077326
• LogD (pH = 7.4): -1.2034963
• Log P: 1.0573759
• 摩尔折射率: 50.4325 cm^3
• 极化性: 18.54328 Å^3
• 极化表面积: 49.33 Å^2