compound 10 [PMID: 15482908]   Click here for help

GtoPdb Ligand ID: 6449

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 95.55
Molecular weight 269.08
XLogP 2.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(F)cc(c1)n1nnc(n1)c1[nH]cc(n1)C
Isomeric SMILES N#Cc1cc(F)cc(c1)n1nnc(n1)c1[nH]cc(n1)C
InChI InChI=1S/C12H8FN7/c1-7-6-15-11(16-7)12-17-19-20(18-12)10-3-8(5-14)2-9(13)4-10/h2-4,6H,1H3,(H,15,16)
InChI Key BKGULEDZLIMLMY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-fluoro-5-[5-(4-methyl-1H-imidazol-2-yl)-2H-1,2,3,4-tetrazol-2-yl]benzonitrile
Database Links Click here for help
ChEMBL Ligand CHEMBL186808
GtoPdb PubChem SID 178103065
PubChem CID 69152314
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UniChem Connectivity Search for chemical match using the InChIKey BKGULEDZLIMLMY-UHFFFAOYSA-N