compound 15 [PMID: 8709131]   Click here for help

GtoPdb Ligand ID: 3092

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 3
Topological polar surface area 3.24
Molecular weight 289.18
XLogP 5.08
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C(=Cc1ccc(cc1)c1ccccc1)C1CN2CCC1CC2
Isomeric SMILES C(=C\c1ccc(cc1)c1ccccc1)/C1CN2CCC1CC2
InChI InChI=1S/C21H23N/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/h1-11,20-21H,12-16H2/b11-8+
InChI Key OBORHRVWTIDYCG-DHZHZOJOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
Database Links Click here for help
CAS Registry No. 150843-77-9 (source: Scifinder)
ChEMBL Ligand CHEMBL327957
GtoPdb PubChem SID 135649734
PubChem CID 19077549
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