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Computational_Chemistry:
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['1. XlogP ', '2. Hydrogen Bond Donor Count 3 ', '3. Hydrogen Bond Acceptor Count 8 ', '4. Rotatable Bond Count 5 ', '5. Isotope Atom Count 22 ', '6. TPSA ；148 ', '7. Heavy Atom Count 36 ', '8. Topological Polar Surface Area 0 ', '9. Complexity 994 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 0 ', '12. Undefined Atom Stereocenter Count 0 ', '13. Defined Bond Stereocenter Count 1 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 2']
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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 51309705 Da ', '8. Nominal mass 513 Da ', '9. Average mass 5134976 Da']
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LogP:
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6.59340
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FW:
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513.49800
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More_Info:
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['1. Appearance Unknow ', '2. Density（g/mL,25/4℃）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）Unknow ', '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 Unknow']
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PSA:
|
159.86000
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MF:
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C25H20N3NaO6S
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Exact_Mass:
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513.09700
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