InChIKey | PBDGWWSMDHCTAJ-UHFFFAOYSA-N |
---|---|
Inchi | 1S/2C16H16N2O3S.H2O/c2*1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20;/h2*4-6,9H,8H2,1-3H3,(H,19,20);1H2 |
SMILES | S1C(C(=O)O[H])=C(C([H])([H])[H])N=C1C1C([H])=C([H])C(=C(C#N)C=1[H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].S1C(C(=O)O[H])=C(C([H])([H])[H])N=C1C1C([H])=C([H])C(=C(C#N)C=1[H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].O([H])[H] |
氢键供体数量 | 3 |
---|---|
氢键受体数量 | 13 |
可旋转化学键数量 | 10 |
重原子数量 | 45 |
复杂度 | 448 |
拓扑分子极性表面积 | 224 |