carisoprodol   

GtoPdb Ligand ID: 7610

Synonyms: Soma®
carisoprodol is an approved drug (FDA (1959))
Compound class: Synthetic organic
Comment: Carisoprodol is a racemic mixture of enantiomers; R-carisoprodol and S-carisoprodol. We show the non-stereo molecule to represent the mixture.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 90.65
Molecular weight 260.17
XLogP 2.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCC(COC(=O)N)(COC(=O)NC(C)C)C
Isomeric SMILES CCCC(COC(=O)N)(COC(=O)NC(C)C)C
InChI InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
InChI Key OFZCIYFFPZCNJE-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel