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Computational_Chemistry:
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['计算化学数据 ', '1 . XlogP -26 ', '2 . Hydrogen Bond Acceptor Count 2 ', '3 . Rotatable Bond Count 2 ', '4 . TPSA 158 ', '5 . Heavy Atom Count 22 ', '6 . Topological Polar Surface Area -1 ', '7 . Complexity 490 ', '8 . Isotope Atom Count 0 ', '9 . Defined Atom Stereocenter Count 4 ', '10 . Undefined Atom Stereocenter Count 0 ', '11 . Defined Bond Stereocenter Count 0 ', '12 . Undefined Bond Stereocenter Count 0 ', '13 . Covalently-Bonded Unit Count 1']
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More_Info:
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['1 . Appearance :White 无定形粉末。 ', '2 . Density（g/mL,25℃）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）-712-1095 ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,20ºC）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 Insoluble in 冷Water ，Soluble in 稀碱溶液']
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