M-5MPEP   Click here for help

GtoPdb Ligand ID: 6396

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 1
Topological polar surface area 22.12
Molecular weight 223.1
XLogP 3.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1)C#Cc1ccc(cn1)C
Isomeric SMILES COc1cccc(c1)C#Cc1ccc(cn1)C
InChI InChI=1S/C15H13NO/c1-12-6-8-14(16-11-12)9-7-13-4-3-5-15(10-13)17-2/h3-6,8,10-11H,1-2H3
InChI Key CCQPQKFLWKYOMJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-(3-methoxyphenyl)ethynyl]-5-methylpyridine
Database Links Click here for help
CAS Registry No. 872428-47-2 (source: Scifinder)
ChEMBL Ligand CHEMBL504706
GtoPdb PubChem SID 178103012
PubChem CID 16036762
Search Google for chemical match using the InChIKey CCQPQKFLWKYOMJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CCQPQKFLWKYOMJ
UniChem Compound Search for chemical match using the InChIKey CCQPQKFLWKYOMJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CCQPQKFLWKYOMJ-UHFFFAOYSA-N