化合物信息

ID:93090

基本信息
化学结构
分子式
C₂₄H₁₈F₃₆N₃O₆P₃
分子量
1221.2800182
精确质量
1220.98336112
电荷
0
InChI
InChI=1S/C24H18F36N3O6P3/c25-7(26)19(49,50)13(37,38)1-64-70(65-2-14(39,40)20(51,52)8(27)28)61-71(66-3-15(41,42)21(53,54)9(29)30,67-4-16(43,44)22(55,56)10(31)32)63-72(62-70,68-5-17(45,46)23(57,58)11(33)34)69-6-18(47,48)24(59,60)12(35)36/h7-12H,1-6H2
InChIKey
OCYVNAZWWWLIMH-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(COP1(=NP(=NP(=N1)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
P1(=NP(=NP(=N1)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F
计算属性
JChem
Acid pKa
19.15421
质子受体
3
质子供体
0
LogD (pH = 5.5)
11.051816
LogD (pH = 7.4)
11.051817
Log P
11.051817
摩尔折射率
156.348
极化性
60.162777
极化表面积
92.46
可自由旋转的化学键
30
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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描述信息
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参考文献
生物活性
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