1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carboxylic acid

• ChemBase编号: 310512
• 分子式: C12H11NO2S
• 平均质量: 233.28624
• 单一同位素质量: 233.0510496
• SMILES: c12c([nH]c3c1cc(C(=O)O)cc3)CCSC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1CSCCc1[nH]2
• InChI: InChI=1S/C12H11NO2S/c14-12(15)7-1-2-10-8(5-7)9-6-16-4-3-11(9)13-10/h1-2,5,13H,3-4,6H2,(H,14,15)
• InChIKey: KWLCAPKPQWXVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carboxylic acid
• IUPAC传统名: 1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carboxylic acid
• 别名: 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid

登记号

• CAS号: 94934-07-3
• MDL号: MFCD00454218

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.36238885
• LogD (pH = 7.4): -1.1040137
• Log P: 2.2280297
• 摩尔折射率: 65.2429 cm^3
• 极化性: 25.630009 Å^3
• 极化表面积: 53.09 Å^2