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Predicted properties of the compound entered.

ID GEOIWJDIJCKELE-OVVQPSECSA-N
Formula C21H17F2N7O2S2
IUPAC Name 2,2-difluoro-N-[4-({[(E)-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)(phenyl)methylidene]amino]oxy}methyl)-1,3-thiazol-2-yl]-2-(phenylsulfanyl)acetamide
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C21H17F2N7O2S2/c1-14-26-28-29-30(14)18(15-8-4-2-5-9-15)27-32-12-16-13-33-20(24-16)25-19(31)21(22,23)34-17-10-6-3-7-11-17/h2-11,13H,12H2,1H3,(H,24,25,31)/b27-18+
Standard InChIKey (User Input) InChIKey=GEOIWJDIJCKELE-OVVQPSECSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers
This prediction is based on QSPR only and is the first basic approximate estimation.
For more property data (~2,100 data sets per compound) with higher accuracy , try our new database.
Mol-Instincts Database
 
Property Value Unit Accuracy
Absolute Entropy of Ideal Gas at 298.15K and 1bar - - -
Acentric Factor - - -
Critical Compressibility Factor - - -
Critical Pressure - - -
Critical Temperature - - -
Critical Volume - - -
Enthalpy of Formation for Ideal Gas at 298.15K - - -
Liquid Molar Volume at 298.15K - - -
Molecular Weight - - -
Net Standard State Enthalpy of Combustion at 298.15K - - -
Normal Boiling Point - - -
Melting Point - - -
Refractive Index - - -
Solubility Parameter at 298.15K - - -
Standard State Absolute Entropy at 298.15K and 1bar - - -
Standard State Enthalpy of Formation at 298.15K and 1bar - - -
Magnetic Susceptibility - - -
Polarizability - - -
Flash Point - - -
Parachor - - -
Lower Flammability Limit Temperature - - -
Lower Flammability Limit Volume Percent - - -
Upper Flammability Limit Temperature - - -
Upper Flammability Limit Volume Percent - - -
Liquid Density at Normal Boiling Point - - -
Heat of Vaporization at 298.15K - - -
Heat of Vaporization at Normal Boiling Point - - -
Water Solubility - - -
For professional applications, try our new chemical database based on quantum mechanics - more property data (~2,100 data sets per compound) with higher accuracy.

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1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
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