化合物信息

ID:99129

基本信息
化学结构
MolImage
分子式
C₁₂H₃F₂₃O₄
分子量
648.1130936
精确质量
647.96640764
电荷
0
InChI
InChI=1S/C12H3F23O4/c13-2(1-36,6(18,19)20)37-11(32,33)4(16,8(24,25)26)39-12(34,35)5(17,9(27,28)29)38-10(30,31)3(14,15)7(21,22)23/h36H,1H2
InChIKey
IVWMVBZXKIOILW-UHFFFAOYSA-N
Canonic Smiles
OCC(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F
Isomeric Smiles
O(C(C(OC(C(F)(F)F)(CO)F)(F)F)(C(F)(F)F)F)C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
计算属性
JChem
Acid pKa
12.906801
质子受体
4
质子供体
1
LogD (pH = 5.5)
8.297182
LogD (pH = 7.4)
8.29718
Log P
8.297182
摩尔折射率
68.8253
极化性
26.660765
极化表面积
47.92
可自由旋转的化学键
14
里宾斯基五规则
false
数据来源
名称和标识
数据登录号
化合物性质
分子相关蛋白质
暂无数据
点击上传数据
分子图谱
暂无数据
点击上传数据
描述信息
暂无数据
点击上传数据
参考文献
生物活性
导 航