Computational_Chemistry:
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['1. XlogP :12 ', '2. Hydrogen Bond Donor Count :12 ', '3. Hydrogen Bond Acceptor Count :20 ', '4. Rotatable Bond Count :9 ', '5. Isotope Atom Count :640 ', '6. TPSA 348 ', '7. Heavy Atom Count :62 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :1550 ', '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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More_Info:
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['1 . Appearance Yellow 片状结晶。为由右旋配基番泻定A(Sennidin A)与D-葡萄糖组成。在80℃的碳酸氢钠溶液中能缓慢异构化为番泻苷B。 ', '2 . Density(g/mL,25/4℃)Unknow ', '3 . Relative vapor density(g/mL,Atmosphere =1)Unknow ', '4 . Melting point(ºC)200~240 ', '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)[α]D20 -164°(C=01,60%丙酮中)-147°(C=01,70%丙酮中)-24°(C=02,70%二氧六环中) ', '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 Soluble in 碳酸氢钠Water 溶液,微Soluble in 甲醇二甘醇一 Ethyl ether 丙酮and 二氧六环,Insoluble in Water 苯 Ethyl ether and 氯仿。']
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