acrolein   Click here for help

GtoPdb Ligand ID: 2418

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 1
Topological polar surface area 17.07
Molecular weight 56.03
XLogP 0.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C=CC=O
Isomeric SMILES C=CC=O
InChI InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InChI Key HGINCPLSRVDWNT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
prop-2-enal
Database Links Click here for help
BindingDB Ligand 50010912
CAS Registry No. 107-02-8 (source: NCI)
ChEBI CHEBI:15368
ChEMBL Ligand CHEMBL721
GtoPdb PubChem SID 135649892
PubChem CID 7847
Search Google for chemical match using the InChIKey HGINCPLSRVDWNT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HGINCPLSRVDWNT
Search UniChem for chemical match using the InChIKey HGINCPLSRVDWNT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HGINCPLSRVDWNT
Wikipedia Acrolein