iperoxo   Click here for help

GtoPdb Ligand ID: 6937

PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 30.82
Molecular weight 197.13
XLogP 0.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C[N+](CC#CCOC1=NOCC1)(C)C
Isomeric SMILES C[N+](CC#CCOC1=NOCC1)(C)C
InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
InChI Key WXXOCGISBCTWPW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4,5-dihydro-1,2-oxazol-3-yloxy)but-2-ynyl-trimethylazanium
Database Links Click here for help
CAS Registry No. 772325-68-5 (source: Scifinder)
ChEMBL Ligand CHEMBL3121473
GtoPdb PubChem SID 178103519
PubChem CID 10104167
RCSB PDB Ligand IXO
Search Google for chemical match using the InChIKey WXXOCGISBCTWPW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WXXOCGISBCTWPW
Search UniChem for chemical match using the InChIKey WXXOCGISBCTWPW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WXXOCGISBCTWPW