化合物信息

ID:94208

基本信息
化学结构
MolImage
分子式
C₂₀H₂F₃₄O₄
分子量
952.1731888
精确质量
951.94101802
电荷
0
InChI
InChI=1S/C20H2F34O4/c21-5(22,9(29,30)13(37,38)17(45,46)47)7(25,26)11(33,34)15(41,42)19(51,52)57-3(55)1-2-4(56)58-20(53,54)16(43,44)12(35,36)8(27,28)6(23,24)10(31,32)14(39,40)18(48,49)50/h1-2H
InChIKey
OGBKVDKHMNTXID-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/C=C/C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(C(C(C(C(C(C(OC(=O)/C=C/C(=O)OC(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
计算属性
JChem
质子受体
2
质子供体
0
LogD (pH = 5.5)
12.731723
LogD (pH = 7.4)
12.731723
Log P
12.731723
摩尔折射率
102.1916
极化性
39.90862
极化表面积
52.6
可自由旋转的化学键
20
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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