[(5-fluoro-1H-indol-2-yl)methyl](methyl)amine; sulfuric acid

• ChemBase编号: 310225
• 分子式: C10H13FN2O4S
• 平均质量: 276.2846232
• 单一同位素质量: 276.05800613
• SMILES: S(=O)(=O)(O)O.[nH]1c(cc2c1ccc(c2)F)CNC
• Canonical SMILES: OS(=O)(=O)O.CNCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C10H11FN2.H2O4S/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9;1-5(2,3)4/h2-5,12-13H,6H2,1H3;(H2,1,2,3,4)
• InChIKey: WWGBENHCKWZTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl)amine; sulfuric acid
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl](methyl)amine; sulfuric acid
• 别名: [(5-fluoro-1H-indol-2-yl)methyl]methylamine sulfate (2:1)

理论计算性质

• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -1.4515605
• LogD (pH = 7.4): -0.23199762
• Log P: 1.6930597
• 摩尔折射率: 50.4864 cm^3
• 极化性: 20.394184 Å^3
• 极化表面积: 27.82 Å^2