compound 7 [PMID: 2909732]   Click here for help

GtoPdb Ligand ID: 3020

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 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 74.6
Molecular weight 236.1
XLogP 0.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(CC(=O)O)CC(=O)CCc1ccccc1
Isomeric SMILES O[C@@H](CC(=O)O)CC(=O)CCc1ccccc1
InChI InChI=1S/C13H16O4/c14-11(8-12(15)9-13(16)17)7-6-10-4-2-1-3-5-10/h1-5,12,15H,6-9H2,(H,16,17)/t12-/m1/s1
InChI Key AOBNEADIHQEJLV-GFCCVEGCSA-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