HRID112152
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看条件与参与物IDENTITY
结构与身份
- 标准 SMILES
- COc1ccccc1C=CC(C)=O
- InChIKey
- BTSZEPMWUWYLCP-UHFFFAOYSA-N
- 分子式
- C11H12O2
- 平均分子量
- 176.21 g/mol
- 单同位素质量
- 176.08372962
COMPUTED
结构计算性质
- XLogP
- 2
- 极性表面积
- 26.3 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 3
- 重原子
- 13
- 形式电荷
- 0
- 复杂度
- 196
ALIASES
名称与别名
2-methoxybenzalacetoneo-anisalacetoneo-methoxybenzylidene acetoneSCHEMBL644527BTSZEPMWUWYLCP-UHFFFAOYSA-NAKOS0174143404-(2-Methoxy-phenyl)-but-3-en-2-oneDB-228166
REACTIONS
参与反应
HRID283441
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
作为生成物
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看条件与参与物HRID316766
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看条件与参与物HRID567131
uspto-grants-2001_01
作为生成物
uspto-grants-2001_01 · 10.6084/m9.figshare.5104873.v1 · US06177462B1
查看条件与参与物HRID567132
uspto-grants-2001_01
作为反应物
uspto-grants-2001_01 · 10.6084/m9.figshare.5104873.v1 · US06177462B1
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Training data from https://doi.org/10.1039/C8SC04228D (3/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
查看条件与参与物HRID956287
Validation data from https://doi.org/10.1039/C8SC04228D
作为生成物
Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
查看条件与参与物HRID1262575
uspto-grants-1984_06
作为生成物
uspto-grants-1984_06 · 10.6084/m9.figshare.5104873.v1 · US04452801
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