visnagin   

GtoPdb Ligand ID: 433

Synonyms: desmethoxykhellin
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 52.58
Molecular weight 230.06
XLogP 2.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1c2c(=O)cc(oc2cc2c1cco2)C
Isomeric SMILES COc1c2c(=O)cc(oc2cc2c1cco2)C
InChI InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
InChI Key NZVQLVGOZRELTG-UHFFFAOYSA-N
Download 2D Structure
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel