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Computational_Chemistry:
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['1. XlogP :22 ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :8 ', '4. Rotatable Bond Count :2 ', '5. Isotope Atom Count :N/A ', '6. TPSA 101 ', '7. Heavy Atom Count :21 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :418 ', '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 :0 ', '15. Covalently-Bonded Unit Count :1']
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Molecular_Structure:
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['1. Molar refractive index 6265 ', '2. Molar volume 1822 ', '3. Parachor （902K）4955 ', '4. Surface tension 546 ', '5. Dielectric constant N/A ', '6. Polarizability 2483 ', '7. Single isotope mass 30403104 Da ', '8. Nominal mass 301 Da ', '9. Average mass 3011782 Da']
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LogP:
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3.02070
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Melting_Point:
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199-203 °C
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FW:
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301.17800
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More_Info:
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['1 . Appearance 奶油色的晶体状粉末 ', '2 . Density（g/mL,20℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）199-203 ', '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 1673 ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Insoluble in Water ']
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PSA:
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100.94000
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MF:
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C11H6F3N3O4
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Exact_Mass:
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301.03100
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