MDL | MFCD03764601 |
InChIKey | WTQYWNWRJNXDEG-UHFFFAOYSA-N |
Inchi | 1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3 |
SMILES | O([H])C1([H])C([H])([H])C2([H])C([H])([H])C([H])(C([H])([H])C1([H])N2C([H])([H])[H])OC(C([H])(C([H])([H])O[H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O |
LogP | 0.83960 |
PSA | 70.00000 |
沸点 | 474.6±45.0°C at 760 mmHg |
颜色与性状 | Powder |
密度 | 1.27 |
精确分子量 | 305.16270821 g/mol |
氢键供体数量 | 2 |
氢键受体数量 | 5 |
可旋转化学键数量 | 5 |
同位素质量 | 305.16270821 g/mol |
重原子数量 | 22 |
复杂度 | 396 |
同位素原子数量 | 0 |
确定原子立构中心数量 | 4 |
不确定原子立构中心数量 | 1 |
确定化学键立构中心数量 | 0 |
不确定化学键立构中心数量 | 0 |
共价键单元数量 | 1 |
疏水参数计算参考值(XlogP) | 0.9 |
互变异构体数量 | 无 |
表面电荷 | 0 |
拓扑分子极性表面积 | 70 |
分子量 | 305.4 |
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山莨菪碱的质谱图