compound 4 [PMID: 8709131]   Click here for help

GtoPdb Ligand ID: 3094

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 3.24
Molecular weight 263.17
XLogP 4.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES c1ccc(cc1)c1ccc(cc1)C1CN2CCC1CC2
Isomeric SMILES c1ccc(cc1)c1ccc(cc1)C1CN2CCC1CC2
InChI InChI=1S/C19H21N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,18-19H,10-14H2
InChI Key ONKAPNPOBBUQAF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-phenylphenyl)-1-azabicyclo[2.2.2]octane
Database Links Click here for help
CAS Registry No. 149537-51-9 (source: Scifinder)
ChEMBL Ligand CHEMBL319077
GtoPdb PubChem SID 135649727
PubChem CID 9795241
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