化合物信息

ID:12080

基本信息
化学结构
MolImage
分子式
C₁₆H₃F₃₁O
分子量
800.1449192
精确质量
799.96888954
电荷
0
InChI
InChI=1S/C16H3F31O/c17-2(18,1-48)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h48H,1H2
InChIKey
KOOXQXFAIXTUHZ-UHFFFAOYSA-N
Canonic Smiles
OCC(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
Isomeric Smiles
C(C(CO)(F)F)(F)(F)C(C(F)(F)C(C(C(C(F)(F)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
计算属性
JChem
Acid pKa
12.621079
质子受体
1
质子供体
1
LogD (pH = 5.5)
10.245517
LogD (pH = 7.4)
10.245515
Log P
10.245517
摩尔折射率
79.0634
极化性
31.835926
极化表面积
20.23
可自由旋转的化学键
15
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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