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GtoPdb Ligand ID: 1426

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 12.89
Molecular weight 193.09
XLogP 3.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cccc(n1)C#Cc1ccccc1
Isomeric SMILES Cc1cccc(n1)C#Cc1ccccc1
InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
InChI Key NEWKHUASLBMWRE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methyl-6-(2-phenylethynyl)pyridine
Database Links Click here for help
BindingDB Ligand 50084137
CAS Registry No. 96206-92-7 (source: Scifinder)
ChEMBL Ligand CHEMBL66654
GtoPdb PubChem SID 135650628
PubChem CID 3025961
Search Google for chemical match using the InChIKey NEWKHUASLBMWRE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NEWKHUASLBMWRE
Search UniChem for chemical match using the InChIKey NEWKHUASLBMWRE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone NEWKHUASLBMWRE
Wikipedia 2-Methyl-6-(phenylethynyl)pyridine