MDL | MFCD22417271 |
InChIKey | VATOSFCFMOPAHX-XCVCLJGOSA-N |
Inchi | 1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+ |
SMILES | O([H])C([H])(C1C([H])=C([H])C(=C([H])C=1[H])O[H])C([H])([H])N([H])C(/C(/[H])=C(\[H])/C1C([H])=C([H])C(=C([H])C=1[H])O[H])=O |
LogP | 2.35170 |
PSA | 89.79000 |
熔点 | 214-215°C |
颜色与性状 | Powder |
精确分子量 | 299.11600 |
氢键供体数量 | 4 |
氢键受体数量 | 4 |
可旋转化学键数量 | 5 |
同位素质量 | 299.11575802 g/mol |
重原子数量 | 22 |
复杂度 | 369 |
同位素原子数量 | 0 |
确定原子立构中心数量 | 0 |
不确定原子立构中心数量 | 1 |
确定化学键立构中心数量 | 1 |
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) | 1.8 |
拓扑分子极性表面积 | 89.8 |
分子量 | 299.32 |
1.
Potential of hyphenated ultra-high performance liquid chromatography-scheduled multiple reaction monitoring algorithm for large-scale quantitative analysis of traditional Chinese medicines
Qingqing Song,Yuelin Song,Na Zhang,Jun Li,Yong Jiang,Kerong Zhang,Qian Zhang,Pengfei Tu RSC Adv. 2015 5 57372