compound 8 [PMID: 15482908]   Click here for help

GtoPdb Ligand ID: 6448

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
ChEMBL Ligand CHEMBL187107
GtoPdb PubChem SID 178103064
PubChem CID 10400683
Search Google for chemical match using the InChIKey NNUSSUPIQZLYJW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NNUSSUPIQZLYJW
UniChem Compound Search for chemical match using the InChIKey NNUSSUPIQZLYJW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NNUSSUPIQZLYJW-UHFFFAOYSA-N