etonitazene   Click here for help

GtoPdb Ligand ID: 1624

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 73.43
Molecular weight 396.22
XLogP 4.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1ccc(cc1)Cc1nc2c(n1CCN(CC)CC)ccc(c2)[N+](=O)[O-]
Isomeric SMILES CCOc1ccc(cc1)Cc1nc2c(n1CCN(CC)CC)ccc(c2)[N+](=O)[O-]
InChI InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
InChI Key PXDBZSCGSQSKST-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine
International Nonproprietary Names Click here for help
INN number INN
1073 etonitazene
Database Links Click here for help
BindingDB Ligand 50013847
CAS Registry No. 911-65-9
ChEMBL Ligand CHEMBL312040
DrugBank Ligand DB01462
GtoPdb PubChem SID 135650245
PubChem CID 13493
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Wikipedia Etonitazene