Celecoxib

Compound Structure

CAS Number: 169590-42-5

Molecular Mass: 381.4 g/mol

Formula: C17H14F3N3O2S

Smiles: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
Isopropanol 293.2 - 42.79 [446]
Isopropanol 298.2 - 45.13 [446]
Isopropanol 303.2 - 78.13 [446]
Isopropanol 308.2 - 99.03 [446]
Isopropanol 313.2 - 116.3 [446]
N-Methyl-2-pyrrolidone 293.2 - 250.5 [446]
N-Methyl-2-pyrrolidone 298.2 - 285.1 [446]
N-Methyl-2-pyrrolidone 303.2 - 331.4 [446]
N-Methyl-2-pyrrolidone 308.2 - 340.6 [446]
N-Methyl-2-pyrrolidone 313.2 - 394.3 [446]
Water 293.2 - 0.0016 [447]
Water 298.2 - 0.0017 [447]
Water 303.2 - 0.0019 [447]
Water 308.2 - 0.0027 [447]
Water 313.2 - 0.003 [447]

Molecule 3D descriptors

Descriptor Value
PMI1 2538.2302
PMI2 4589.0819
PMI3 6751.7483
NPR1 0.3759
NPR2 0.6797
RadiusOfGyration 4.2657
InertialShapeFactor 0.0003
Eccentricity 0.9266
Asphericity 0.2766
SpherocityIndex 0.1409
PBF 0.7137