化合物信息

ID:93374

基本信息
化学结构
MolImage
分子式
C₂₀HF₃₅N₂O
分子量
950.178852
精确质量
949.95300036
电荷
0
InChI
InChI=1S/C20HF35N2O/c21-5(22,8(27,28)11(33,34)13(37,38)16(43,44)19(50,51)52)2-1-3(57(56-2)4(58)7(25,26)10(31,32)15(41,42)18(47,48)49)6(23,24)9(29,30)12(35,36)14(39,40)17(45,46)20(53,54)55/h1H
InChIKey
RZZCMOKELUIWLJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)n1nc(cc1C(C(C(C(C(C(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
Isomeric Smiles
n1(C(=O)C(C(F)(F)C(F)(F)C(F)(F)F)(F)F)c(cc(n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C(C(C(C(C(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)
11.899471
LogD (pH = 7.4)
11.899471
Log P
11.899471
摩尔折射率
102.1628
极化性
39.36738
极化表面积
34.89
可自由旋转的化学键
16
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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