rofecoxib   

GtoPdb Ligand ID: 2893

Synonyms: Ceoxx® | MK 966 | Vioxx®
rofecoxib is an approved drug (FDA (1999))
Compound class: Synthetic organic
Comment: Rofecoxib is a non-steroidal anti-inflammatory (NSAID) drug.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 68.82
Molecular weight 314.06
XLogP 3.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C
Isomeric SMILES O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C
InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChI Key RZJQGNCSTQAWON-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel