Deferasirox

Compound Structure

CAS Number: 201530-41-8

Molecular Mass: 373.4 g/mol

Formula: C21H15N3O4

Smiles: O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
Acetonitrile 298.2 - 7.476 [380]
Ethanol 298.2 - 92.1 [380]
Methanol 298.2 - 110.4 [380]
Propylene Glycol 298.2 - 101.0 [380]

Molecule 3D descriptors

Descriptor Value
PMI1 2098.6009
PMI2 4727.2147
PMI3 6483.5502
NPR1 0.3237
NPR2 0.7291
RadiusOfGyration 4.2218
InertialShapeFactor 0.0003
Eccentricity 0.9462
Asphericity 0.3299
SpherocityIndex 0.1105
PBF 0.5810