VU0285683   Click here for help

GtoPdb Ligand ID: 6398

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 75.6
Molecular weight 266.06
XLogP 2.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(F)cc(c1)c1onc(n1)c1ccccn1
Isomeric SMILES N#Cc1cc(F)cc(c1)c1onc(n1)c1ccccn1
InChI InChI=1S/C14H7FN4O/c15-11-6-9(8-16)5-10(7-11)14-18-13(19-20-14)12-3-1-2-4-17-12/h1-7H
InChI Key GELAFISMURFRCA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-fluoro-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
Database Links Click here for help
CAS Registry No. 327056-22-4 (source: Scifinder)
ChEMBL Ligand CHEMBL2164544
GtoPdb PubChem SID 178103014
PubChem CID 9816778
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Tocris
VU 0285683
Cat. No. 4381