N-methyl-pyridinium-2-aldoxime   Click here for help

GtoPdb Ligand ID: 4652

Compound class: Synthetic organic
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 35.97
Molecular weight 137.07
XLogP 2.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=[NH+]C=c1ccccn1C
Isomeric SMILES O=[NH+]C=c1ccccn1C
InChI InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
InChI Key JBKPUQTUERUYQE-UHFFFAOYSA-O
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1-methyl-1,2-dihydropyridin-2-ylidene)methyl](oxo)azanium
Database Links Click here for help
ChEMBL Ligand CHEMBL1420
DrugCentral Ligand 2231
GtoPdb PubChem SID 178101369
PubChem CID 6789253
Search Google for chemical match using the InChIKey JBKPUQTUERUYQE-UHFFFAOYSA-O
Search Google for chemicals with the same backbone JBKPUQTUERUYQE
Search UniChem for chemical match using the InChIKey JBKPUQTUERUYQE-UHFFFAOYSA-O
Search UniChem for chemicals with the same backbone JBKPUQTUERUYQE
Wikipedia Pralidoxime