nisoxetine   Click here for help

GtoPdb Ligand ID: 4637

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 7
Topological polar surface area 30.49
Molecular weight 271.16
XLogP 3.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNCCC(c1ccccc1)Oc1ccccc1OC
Isomeric SMILES CNCCC(c1ccccc1)Oc1ccccc1OC
InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
InChI Key ITJNARMNRKSWTA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
International Nonproprietary Names Click here for help
INN number INN
3878 nisoxetine
Database Links Click here for help
CAS Registry No. 53179-07-0 (source: Scifinder)
ChEMBL Ligand CHEMBL295467
GtoPdb PubChem SID 178101355
PubChem CID 4500
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Wikipedia Nisoxetine