compound 4 [PMID: 21105727]   Click here for help

GtoPdb Ligand ID: 6224

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 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 80.15
Molecular weight 324.11
XLogP 2.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES ON=C1c2ccccc2OC2(C1C2)C(=O)Nc1ccc(cc1)OC
Isomeric SMILES O/N=C\1/c2ccccc2OC2(C1C2)C(=O)Nc1ccc(cc1)OC
InChI InChI=1S/C18H16N2O4/c1-23-12-8-6-11(7-9-12)19-17(21)18-10-14(18)16(20-22)13-4-2-3-5-15(13)24-18/h2-9,14,22H,10H2,1H3,(H,19,21)/b20-16-
InChI Key VRGVOWFKLSZRDR-SILNSSARSA-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