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Molecular_Structure:
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['1 疏水参数计算参考值（XlogP） ', '2 氢键供体数量 ', '3 氢键受体数量 ', '4 可旋转化学键数量 ', '5 拓扑分子极性表面积（TPSA） ', '6 重原子数量 ', '7 表面电荷 ', '8 复杂度 ', '9 同位素原子数量0 ', '10 确定原子立构中心数量0 ', '11 不确定原子立构中心数量0 ', '12 确定化学键立构中心数量0 ', '13 不确定化学键立构中心数量0 ', '14 共价键单元数量1']
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LogP:
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-0.80
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Refractive_Index:
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1.674
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FW:
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1646.845
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Density:
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1.5±0.1 g/cm3
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Computational_Chemistry:
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['1. XlogP :-35 ', '2. Hydrogen Bond Donor Count :23 ', '3. Hydrogen Bond Acceptor Count :22 ', '4. Rotatable Bond Count :51 ', '5. Isotope Atom Count :1000 ', '6. TPSA 643 ', '7. Heavy Atom Count :118 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :3360 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :12 ', '12. Undefined Atom Stereocenter Count :0 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
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PSA:
|
642.98000
|
|
Exact_Mass:
|
1645.836548
|
|
More_Info:
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['1 . Appearance Solid 。 ', '2 . Density（g/mL,25/4℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,25ºC）Unknow ', '12 . Saturated vapor pressure（kPa,60ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（KPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow 。']
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MF:
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C78H111N21O19
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