More_Info:
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['一物性数据 ', '1 . Appearance 不确定。 ', '2 . Density(g/mL,25/4℃)不确定 ', '3 . Relative vapor density(g/mL,Atmosphere =1)不确定 ', '4 . Melting point(ºC)不确定 ', '5 . Boiling point(ºC,Atmospheric pressure)不确定 ', '6 . Boiling point(ºC,52kPa)不确定 ', '7 . Refractive index不确定 ', '8 . Flash point(ºC)不确定 ', '9 . Specific rotation(º)不确定 ', '10 . Spontaneous ignition point or ignition temperature(ºC)不确定 ', '11 . Vapor pressure(kPa,25ºC)不确定 ', '12 . Saturated vapor pressure(kPa,60ºC)不确定 ', '13 . Combustion heat(KJ/mol)不确定 ', '14 . Critical temperature(ºC)不确定 ', '15 . Critical pressure(KPa)不确定 ', '16 . Oil-water(Octanol /Water )Logarithmic Value of Distribution Coefficient 不确定 ', '17 . Upper limit of explosion(%,V/V)不确定 ', '18 . Lower limit of explosion(%,V/V)不确定 ', '19 . Solubility 不确定。']
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Computational_Chemistry:
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['1 . XlogP -52 ', '2 . Hydrogen Bond Donor Count 6 ', '3 . Hydrogen Bond Acceptor Count 18 ', '4 . Rotatable Bond Count 11 ', '5 . Isotope Atom Count 6 ', '6 . TPSA 295 ', '7 . Heavy Atom Count 44 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 1120 ', '10 . Isotope Atom Count 0 ', '11 . Defined Atom Stereocenter Count 8 ', '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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