2-({5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetic acid

• ChemBase编号: 311281
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: c12c(c3c(n1CC)cccc3)nnc(n2)SCC(=O)O
• Canonical SMILES: CCn1c2ccccc2c2c1nc(SCC(=O)O)nn2
• InChI: InChI=1S/C13H12N4O2S/c1-2-17-9-6-4-3-5-8(9)11-12(17)14-13(16-15-11)20-7-10(18)19/h3-6H,2,7H2,1H3,(H,18,19)
• InChIKey: DPEKWNQGZBHWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetic acid
• IUPAC传统名: ({5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetic acid
• 别名: [(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetic acid

登记号

• CAS号: 337489-46-0
• MDL号: MFCD01973125

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35698947
• LogD (pH = 7.4): -1.2354988
• Log P: 1.9950544
• 摩尔折射率: 78.1628 cm^3
• 极化性: 30.593037 Å^3
• 极化表面积: 80.9 Å^2