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Computational_Chemistry:
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['1 . XlogP ', '2 . Hydrogen Bond Donor Count 3 ', '3 . Hydrogen Bond Acceptor Count 13 ', '4 . Rotatable Bond Count 4 ', '5 . Isotope Atom Count 3 ', '6 . TPSA 237 ', '7 . Heavy Atom Count 34 ', '8 . Topological Polar Surface Area 1 ', '9 . Complexity 1110 ', '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 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 541942637Da ', '8. Nominal mass 542Da ', '9. Average mass 5423645Da']
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LogP:
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5.79340
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Refractive_Index:
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1.783
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FW:
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542.36400
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PSA:
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267.75000
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MF:
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C16H8N4Na2O11S2
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More_Info:
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['1 . Appearance 棕色粉末 ', '2 . Density（g/mL,25℃）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,15mmHg）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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Exact_Mass:
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541.94300
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