compound 17 [PMID: 8709131]   Click here for help

GtoPdb Ligand ID: 3093

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 4
Topological polar surface area 3.24
Molecular weight 291.2
XLogP 5.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C(C1CN2CCC1CC2)Cc1ccc(cc1)c1ccccc1
Isomeric SMILES C(C1CN2CCC1CC2)Cc1ccc(cc1)c1ccccc1
InChI InChI=1S/C21H25N/c1-2-4-18(5-3-1)19-9-6-17(7-10-19)8-11-21-16-22-14-12-20(21)13-15-22/h1-7,9-10,20-21H,8,11-16H2
InChI Key DZTCLALNSKOSGM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane
Database Links Click here for help
ChEMBL Ligand CHEMBL322868
GtoPdb PubChem SID 135649716
PubChem CID 19077556
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