Etoricoxib

Compound Structure

CAS Number: 202409-33-4

Molecular Mass: 358.8 g/mol

Formula: C18H15ClN2O2S

Smiles: Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
Methanol 298.2 - 346.4 [440]
Propylene Glycol 298.2 - 313.4 [440]
Water 298.2 - 0.3134 [440]

Molecule 3D descriptors

Descriptor Value
PMI1 2249.4158
PMI2 3825.9683
PMI3 5715.0656
NPR1 0.3936
NPR2 0.6695
RadiusOfGyration 4.0532
InertialShapeFactor 0.0003
Eccentricity 0.9193
Asphericity 0.2599
SpherocityIndex 0.1856
PBF 0.7628