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GtoPdb Ligand ID: 6408

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: The position of the tritiated hydrogen atom in this radiolabelled ligand is unspecified by the reference.
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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 3
Topological polar surface area 39.42
Molecular weight 391.07
XLogP 5.85
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1nccc(c1)C#Cc1nc(n(c1C)c1ccc(cc1)OC(F)(F)F)C
Isomeric SMILES Clc1nccc(c1)C#Cc1nc(n(c1C)c1ccc(cc1)OC(F)(F)F)C
InChI InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
InChI Key GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-chloro-4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
Database Links Click here for help
GtoPdb PubChem SID 178103024
PubChem CID 11646823
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