3,4-dihydroxyphenylacetaldehyde   Click here for help

GtoPdb Ligand ID: 6632

Synonyms: DOPAL
Compound class: Metabolite
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 2
Rotatable bonds 2
Topological polar surface area 57.53
Molecular weight 152.05
XLogP 1.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=CCc1ccc(c(c1)O)O
Isomeric SMILES O=CCc1ccc(c(c1)O)O
InChI InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
InChI Key IADQVXRMSNIUEL-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel