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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 443960194 Da ', '8. Nominal mass 444 Da ', '9. Average mass 4452484 Da']
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LogP:
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5.93440
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FW:
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445.24800
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Density:
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0.99
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Computational_Chemistry:
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['1 . XlogP 44 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 5 ', '4 . Rotatable Bond Count 2 ', '5 . Isotope Atom Count 3 ', '6 . TPSA 945 ', '7 . Heavy Atom Count 27 ', '8 . Topological Polar Surface Area -1 ', '9 . Complexity 780 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 0 ', '12. Undefined Atom Stereocenter Count 0 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 1 ', '15. Covalently-Bonded Unit Count 1']
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Melting_Point:
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267ºC
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PSA:
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95.04000
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Exact_Mass:
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443.96000
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More_Info:
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['1 . Appearance 红棕色晶体状粉末 ', '2 . Density（g/mL,20℃）0990 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）267 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,KPa）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（Pa,20ºC）Unknow ', '12 . Saturated vapor pressure（KPa,20ºC）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 可Soluble in Water ']
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MF:
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C19H11Cl2NaO5S
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