化合物信息

ID:98806

基本信息
化学结构
MolImage
分子式
C₁₈HF₃₅O₂
分子量
914.143452
精确质量
913.94176697
电荷
0
InChI
InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)
InChIKey
ZTSDOGSKTICNPQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(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)(F)F)(F)F
Isomeric Smiles
O=C(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(C(C(F)(C(F)(F)F)F)(F)F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F)O
计算属性
JChem
Acid pKa
-5.1978626
质子受体
2
质子供体
1
LogD (pH = 5.5)
8.589799
LogD (pH = 7.4)
8.589799
Log P
12.1192665
摩尔折射率
88.3419
极化性
35.893284
极化表面积
37.3
可自由旋转的化学键
17
里宾斯基五规则
false
数据来源
名称和标识
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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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