Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![3-Azidomethyl-4-oxo-1-phenyl-7-trifluoromethyl-1,4-dihydro-[1,8]naphthyridine-2-carboxylic acid methyl ester 分子结构式](/api/mol/71208375/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- COC(=O)c1c(CN=[N+]=[N-])c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
- InChIKey
- PUYVILBUWUCOJM-UHFFFAOYSA-N
- 分子式
- C18H12F3N5O3
- 平均分子量
- 403.3 g/mol
- 单同位素质量
- 403.08922375
COMPUTED
结构计算性质
- XLogP
- 4.4
- 极性表面积
- 73.9 Ų
- 氢键供体
- 0
- 氢键受体
- 10
- 可旋转键
- 5
- 重原子
- 29
- 形式电荷
- 0
- 复杂度
- 742
ALIASES
名称与别名
3-azidomethyl-4-oxo-1-phenyl-7-trifluoromethyl-1,4-dihydro-[1,8]naphthyridine-2-carboxylic acid methyl esterSCHEMBL14575523
REACTIONS
