[3H]methoxy-PEPy   

GtoPdb Ligand ID: 6425

   
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 35.01
Molecular weight 210.08
XLogP 2.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cncc(c1)C#Cc1ccccn1
Isomeric SMILES C([3H])(Oc1cncc(c1)C#Cc1ccccn1)([3H])[3H]
InChI InChI=1S/C13H10N2O/c1-16-13-8-11(9-14-10-13)5-6-12-4-2-3-7-15-12/h2-4,7-10H,1H3/i1T3
InChI Key VRTFKUFTEWQHDD-RLXJOQACSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(2-pyridin-2-ylethynyl)-5-(tritritiomethoxy)pyridine
Database Links
ChEMBL Ligand CHEMBL1169452
GtoPdb PubChem SID 178103041
PubChem CID 10910934
Search Google for chemical match using the InChIKey VRTFKUFTEWQHDD-RLXJOQACSA-N
Search Google for chemicals with the same backbone VRTFKUFTEWQHDD
Search UniChem for chemical match using the InChIKey VRTFKUFTEWQHDD-RLXJOQACSA-N
Search UniChem for chemicals with the same backbone VRTFKUFTEWQHDD