Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- Cc1ccccc1C=CC(=O)O
- InChIKey
- RSWBWHPZXKLUEX-UHFFFAOYSA-N
- 分子式
- C10H10O2
- 平均分子量
- 162.18 g/mol
- 单同位素质量
- 162.06807956
COMPUTED
结构计算性质
- XLogP
- 2.3
- 极性表面积
- 37.3 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 2
- 重原子
- 12
- 形式电荷
- 0
- 复杂度
- 184
ALIASES
名称与别名
3-(2-methylphenyl)prop-2-enoic acid2-Propenoic acid, 3-(2-methylphenyl)-2-Methylcinnamicacidss-Toluylacrylsaure(2E)-3-(2-methylphenyl)acrylic acid2-methyl cinnamic acidSCHEMBL785562-Methylcinnamic acid (NIST)SCHEMBL15105173-(o-tolyl)prop-2-enoic acidSCHEMBL29386378RSWBWHPZXKLUEX-UHFFFAOYSA-NAAA93957AKOS025116637DB-046231F980649
REACTIONS
参与反应
Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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uspto-grants-1991_11 · 10.6084/m9.figshare.5104873.v1 · US05066640
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uspto-grants-1991_11 · 10.6084/m9.figshare.5104873.v1 · US05066640
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uspto-grants-2001_06 · 10.6084/m9.figshare.5104873.v1 · US06242493B1
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uspto-grants-1997_09 · 10.6084/m9.figshare.5104873.v1 · US05670531
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uspto-grants-1997_02 · 10.6084/m9.figshare.5104873.v1 · US05599951
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uspto-grants-1998_12 · 10.6084/m9.figshare.5104873.v1 · US05846956
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