化合物信息

ID:8364

基本信息
化学结构
MolImage
分子式
C₁₆HF₃₁O₂
分子量
814.1284392
精确质量
813.94815409
电荷
0
InChI
InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)
InChIKey
OJMBMWRMTMHMSZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
计算属性
JChem
Acid pKa
-5.1978626
质子受体
2
质子供体
1
LogD (pH = 5.5)
7.1885133
LogD (pH = 7.4)
7.1885133
Log P
10.717981
摩尔折射率
79.0059
极化性
32.057354
极化表面积
37.3
可自由旋转的化学键
15
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
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分子图谱
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描述信息
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参考文献
生物活性
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