compound 8 [Brinkman et al., 1996]   Click here for help

GtoPdb Ligand ID: 3066

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 1
Rotatable bonds 9
Topological polar surface area 21.26
Molecular weight 357.21
XLogP 6.35
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(c1ccccc1)CNCCOc1ccc(cc1)C=Cc1ccccc1
Isomeric SMILES CC(c1ccccc1)CNCCOc1ccc(cc1)/C=C/c1ccccc1
InChI InChI=1S/C25H27NO/c1-21(24-10-6-3-7-11-24)20-26-18-19-27-25-16-14-23(15-17-25)13-12-22-8-4-2-5-9-22/h2-17,21,26H,18-20H2,1H3/b13-12+
InChI Key WNJQYWRTNXZZRC-OUKQBFOZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2-{4-[(E)-2-phenylethenyl]phenoxy}ethyl)(2-phenylpropyl)amine
Database Links Click here for help
ChEMBL Ligand CHEMBL83546
GtoPdb PubChem SID 135649694
PubChem CID 9820129
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UniChem Connectivity Search for chemical match using the InChIKey WNJQYWRTNXZZRC-OUKQBFOZSA-N