Br-5MPEPy   Click here for help

GtoPdb Ligand ID: 6397

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 25.78
Molecular weight 271.99
XLogP 3.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(nc1)C#Cc1cncc(c1)Br
Isomeric SMILES Cc1ccc(nc1)C#Cc1cncc(c1)Br
InChI InChI=1S/C13H9BrN2/c1-10-2-4-13(16-7-10)5-3-11-6-12(14)9-15-8-11/h2,4,6-9H,1H3
InChI Key IHHBVGZPZBDKRA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-(5-bromopyridin-3-yl)ethynyl]-5-methylpyridine
Database Links Click here for help
ChEMBL Ligand CHEMBL475270
GtoPdb PubChem SID 178103013
PubChem CID 16067787
Search Google for chemical match using the InChIKey IHHBVGZPZBDKRA-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey IHHBVGZPZBDKRA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey IHHBVGZPZBDKRA-UHFFFAOYSA-N