[3H]methoxy-PEPy   Click here for help

GtoPdb Ligand ID: 6425

 Ligand is labelled  Ligand is radioactive
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 1
Topological polar surface area 35.01
Molecular weight 210.08
XLogP 2.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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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
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel