ricasetron   Click here for help

GtoPdb Ligand ID: 2302

Synonyms: BRL-46470
Compound class: Synthetic organic
Comment: The structure shown here represents the same stereochemistry as the INN document for this compound, and also matches the ChEMBL structure in the link above. Ricasetron is represented on PubChem by CID 71785.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 35.58
Molecular weight 313.22
XLogP 2.37
No. Lipinski's rules broken 0
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Canonical SMILES CN1C2CCC1CC(C2)NC(=O)N1CC(c2c1cccc2)(C)C
Isomeric SMILES CN1[C@@H]2CC[C@H]1C[C@H](C2)NC(=O)N1CC(c2c1cccc2)(C)C
InChI InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13-,14+,15-
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Molecular structure representations generated using Open Babel