化合物信息

ID:96482

基本信息
化学结构
MolImage
分子式
C₁₉H₆F₂₁N₃O
分子量
691.2369072
精确质量
691.01755445
电荷
0
InChI
InChI=1S/C19H6F21N3O/c20-11(21,14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40)10(44)41-6-1-3-7(4-2-6)43-9(13(25,26)27)5-8(42-43)12(22,23)24/h1-5H,(H,41,44)
InChIKey
FIWIAAIUCLDVLY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c(cc(n1)C(F)(F)F)C(F)(F)F
计算属性
JChem
Acid pKa
12.01778
质子受体
2
质子供体
1
LogD (pH = 5.5)
8.694508
LogD (pH = 7.4)
8.694498
Log P
8.694508
摩尔折射率
99.7538
极化性
35.947277
极化表面积
46.92
可自由旋转的化学键
11
里宾斯基五规则
false
数据来源
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化合物性质
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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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