| InChIKey | VXHNSVKJHXSKKM-UHFFFAOYSA-N |
| Inchi | 1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3 |
| SMILES | O=C1C2=C([H])C([H])=C([H])C([H])=C2N(C([H])([H])[H])C2=C3C(=C4C([H])=C([H])C([H])=C([H])C4=N3)C([H])([H])C([H])([H])N21 |
| LogP | 2.15950 |
| PSA | 38.77000 |
| 熔点 | 190-192 ºC |
| 颜色与性状 | Yellow powder |
| 精确分子量 | 301.12200 |
| 氢键供体数量 | 0 |
| 氢键受体数量 | 3 |
| 可旋转化学键数量 | 0 |
| 同位素质量 | 301.121512110 g/mol |
| 重原子数量 | 23 |
| 复杂度 | 753 |
| 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 | 0 |
| 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） | 2.1 |
| 拓扑分子极性表面积 | 35.9 |
| 分子量 | 301.3 |
| MDL | MFCD11656140 |
| 海关编码 | 2933990090 |
| 海关数据 |
中国海关编码：2933990090概述：2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0% 申报要素：品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期 Summary：2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
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