H05   Click here for help

GtoPdb Ligand ID: 9880

Compound class: Synthetic organic
Comment: A novel serotonin and norepinephrine reuptake inhibitor with 5-HT2A antagonist activity.
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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 6
Topological polar surface area 30.93
Molecular weight 317.14
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCC(c1ccc(cc1)F)Oc1cccc2c1OCO2)C
Isomeric SMILES CN(CCC(c1ccc(cc1)F)Oc1cccc2c1OCO2)C
InChI InChI=1S/C18H20FNO3/c1-20(2)11-10-15(13-6-8-14(19)9-7-13)23-17-5-3-4-16-18(17)22-12-21-16/h3-9,15H,10-12H2,1-2H3
InChI Key XFCIOLPMKMDDNQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3-(benzo[d] [1,3] dioxol-4-yloxy)-3-(4-fluorophenyl)-N, N-dimethylpropan-1-amine
Database Links Click here for help
GtoPdb PubChem SID 363894174
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