compound 8 [PMID: 15482908]   Click here for help

GtoPdb Ligand ID: 6448

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 0
Rotatable bonds 2
Topological polar surface area 79.76
Molecular weight 266.07
XLogP 2.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(F)cc(c1)n1nnc(n1)c1ccccn1
Isomeric SMILES N#Cc1cc(F)cc(c1)n1nnc(n1)c1ccccn1
InChI InChI=1S/C13H7FN6/c14-10-5-9(8-15)6-11(7-10)20-18-13(17-19-20)12-3-1-2-4-16-12/h1-7H
InChI Key NNUSSUPIQZLYJW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-fluoro-5-(5-pyridin-2-yltetrazol-2-yl)benzonitrile
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 8 [PMID: 15482908]
Other databases
ChEMBL Ligand CHEMBL187107
GtoPdb PubChem SID 178103064
PubChem CID 10400683
Search Google for chemical match using the InChIKey NNUSSUPIQZLYJW-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey NNUSSUPIQZLYJW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NNUSSUPIQZLYJW-UHFFFAOYSA-N