compound 1 [PMID: 22533316]

Ligand id: 6709

Name: compound 1 [PMID: 22533316]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 20.31
Molecular weight 455.07
XLogP 8.74
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Download 2D Structure
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel