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Exact_Mass:
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802.134460
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Molecular_Structure:
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['1. Molar refractive index N/A ', '2. Molar volume N/A ', '3. Parachor （902K）N/A ', '4. Surface tension N/A ', '5. Dielectric constant N/A ', '6. Polarizability N/A ', '7. Single isotope mass 802134489 Da ', '8. Nominal mass 802 Da ', '9. Average mass 8029874 Da']
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PSA:
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272.14000
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LogP:
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3.14340
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Computational_Chemistry:
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['1 . XlogP ', '2 . Hydrogen Bond Donor Count 3 ', '3 . Hydrogen Bond Acceptor Count 16 ', '4 . Rotatable Bond Count 10 ', '5 . Isotope Atom Count ', '6 . TPSA 255 ', '7 . Heavy Atom Count 50 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 1440 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 7 ', '12. Undefined Atom Stereocenter Count 6 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 3']
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More_Info:
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['1 . Appearance Solid ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）174 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC，3mmHg）Unknow ', '7 . Refractive index(n20/D)Unknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mmHg,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,25ºC）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 Water ']
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FW:
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802.987
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MF:
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C30H44K2O16S2
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