[3H]A-585539   

GtoPdb Ligand ID: 3974

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 29.02
Molecular weight 281.18
XLogP 2.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C[N+]1(C)CC2CC1CN2c1ccc(nn1)c1ccccc1
Isomeric SMILES C[N+]1(C)CC2CC1CN2c1ccc(nn1)c1ccccc1
InChI InChI=1S/C17H21N4/c1-21(2)12-14-10-15(21)11-20(14)17-9-8-16(18-19-17)13-6-4-3-5-7-13/h3-9,14-15H,10-12H2,1-2H3/q+1
InChI Key AKMKIDQMKPFYDJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2,2-dimethyl-5-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-ium
Database Links
ChEMBL Ligand CHEMBL2068882
GtoPdb PubChem SID 178100800
PubChem CID 23643135
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