Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
查看IDENTITY
结构与身份
- 标准SMILES
- COC(=O)Cc1nc(N)sc1C
- InChIKey
- LJTGLNPZNUZMIZ-UHFFFAOYSA-N
- 分子式
- C7H10N2O2S
- 平均分子量
- 186.23 g/mol
- 单同位素质量
- 186.04629874
COMPUTED
结构计算性质
- XLogP
- 0.8
- 极性表面积
- 93.5 Ų
- 氢键供体
- 1
- 氢键受体
- 5
- 可旋转键
- 3
- 重原子
- 12
- 形式电荷
- 0
- 复杂度
- 177
GHS
GHS分类
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
HAZARDS
危害信息
Hazard Classes and Categories
Acute Tox. 4 (100%)
ALIASES
名称与别名
REACTIONS
相关反应
Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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