化合物信息

ID:94964

基本信息
化学结构
MolImage
分子式
C₁₈H₃F₃₅O₆
分子量
980.156932
精确质量
979.93707552
电荷
0
InChI
InChI=1S/C18H3F35O6/c19-2(1-54,8(26,27)28)55-15(46,47)4(22,10(32,33)34)57-17(50,51)6(24,12(38,39)40)59-18(52,53)7(25,13(41,42)43)58-16(48,49)5(23,11(35,36)37)56-14(44,45)3(20,21)9(29,30)31/h54H,1H2
InChIKey
AUFAGMAKCNOJNR-UHFFFAOYSA-N
Canonic Smiles
OCC(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(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(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)C(C(OC(C(OC(C(OC(C(F)(F)F)(F)CO)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
计算属性
JChem
Acid pKa
12.906801
质子受体
6
质子供体
1
LogD (pH = 5.5)
13.070528
LogD (pH = 7.4)
13.070527
Log P
13.070528
摩尔折射率
102.4559
极化性
39.824673
极化表面积
66.38
可自由旋转的化学键
22
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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