化合物信息

ID:98807

基本信息
化学结构
MolImage
分子式
C₁₈H₃F₃₅O
分子量
900.159932
精确质量
899.96250242
电荷
0
InChI
InChI=1S/C18H3F35O/c19-2(20,1-54)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/h54H,1H2
InChIKey
FRVXTIVSYJQTRB-UHFFFAOYSA-N
Canonic Smiles
OCC(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
OCC(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)C(F)(F)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
计算属性
JChem
Acid pKa
12.621079
质子受体
1
质子供体
1
LogD (pH = 5.5)
11.646803
LogD (pH = 7.4)
11.6468
Log P
11.646803
摩尔折射率
88.3994
极化性
35.671455
极化表面积
20.23
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
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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