化合物信息

ID:98786

基本信息
化学结构
MolImage
分子式
C₁₃H₅F₂₃O
分子量
614.1414736
精确质量
613.99731384
电荷
0
InChI
InChI=1S/C13H5F23O/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h37H,1-2H2
InChIKey
XYNROSMUVBVKIP-UHFFFAOYSA-N
Canonic Smiles
OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(F)(C(F)(F)C(C(C(C(C(CCO)(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)C(C(F)(F)F)(F)C(F)(F)F
计算属性
JChem
Acid pKa
15.763865
质子受体
1
质子供体
1
LogD (pH = 5.5)
7.451586
LogD (pH = 7.4)
7.451586
Log P
7.451586
摩尔折射率
65.1173
极化性
25.728018
极化表面积
20.23
可自由旋转的化学键
12
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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