<

Predicted properties of the compound entered.

ID AAGYRUGPJIGXLS-UMSFTDKQSA-N
Formula C37H34N6O4
IUPAC Name 1-(4-{[(S)-(cyclohexylcarbamoyl)(furan-2-yl)methyl](phenyl)carbamoyl}phenyl)-N-(3-ethynylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
SMILES
Standard InChI
Standard InChIKey
Cite this record
Copied
Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C37H34N6O4/c1-3-26-12-10-15-29(24-26)39-35(44)33-25(2)43(41-40-33)31-21-19-27(20-22-31)37(46)42(30-16-8-5-9-17-30)34(32-18-11-23-47-32)36(45)38-28-13-6-4-7-14-28/h1,5,8-12,15-24,28,34H,4,6-7,13-14H2,2H3,(H,38,45)(H,39,44)/t34-/m0/s1
Standard InChIKey (User Input) InChIKey=AAGYRUGPJIGXLS-UMSFTDKQSA-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.

Mol-Instincts Database

Additional Information Link
1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
All prediction -