compound 7 [Brinkman et al., 1996]   Click here for help

GtoPdb Ligand ID: 3067

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 8
Topological polar surface area 21.26
Molecular weight 329.18
XLogP 5.89
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C(NCc1ccccc1)COc1ccc(cc1)C=Cc1ccccc1
Isomeric SMILES C(NCc1ccccc1)COc1ccc(cc1)/C=C/c1ccccc1
InChI InChI=1S/C23H23NO/c1-3-7-20(8-4-1)11-12-21-13-15-23(16-14-21)25-18-17-24-19-22-9-5-2-6-10-22/h1-16,24H,17-19H2/b12-11+
InChI Key JULVVHLOSOWTHY-VAWYXSNFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
benzyl(2-{4-[(E)-2-phenylethenyl]phenoxy}ethyl)amine
Database Links Click here for help
ChEMBL Ligand CHEMBL82991
GtoPdb PubChem SID 135649981
PubChem CID 9905541
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