[3H]azietomidate   

GtoPdb Ligand ID: 5404

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 44.12
Molecular weight 298.14
XLogP 3.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(n1cncc1C(=O)OCCC1(C)N=N1)c1ccccc1
Isomeric SMILES CC(n1cncc1C(=O)OCCC1(C)N=N1)c1ccccc1
InChI InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20)15(21)22-9-8-16(2)18-19-16/h3-7,10-12H,8-9H2,1-2H3
InChI Key DUOHNSBKYJHAMQ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(3-methyl-3H-diazirin-3-yl)ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
Database Links
ChEMBL Ligand CHEMBL23812
GtoPdb PubChem SID 178102057
PubChem CID 9971904
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