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Predicted properties of the compound entered.

ID GEPSKIBJSSRZDQ-UHFFFAOYSA-N
Formula C22H21ClF3N5O3S
IUPAC Name pyridin-4-ylmethyl 2-(1-{2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-thiazole-4-carboxylate
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C22H21ClF3N5O3S/c1-13-18(23)19(22(24,25)26)29-31(13)10-17(32)30-8-4-15(5-9-30)20-28-16(12-35-20)21(33)34-11-14-2-6-27-7-3-14/h2-3,6-7,12,15H,4-5,8-11H2,1H3
Standard InChIKey (User Input) InChIKey=GEPSKIBJSSRZDQ-UHFFFAOYSA-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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