compound 12 [PMID: 19800804]   Click here for help

GtoPdb Ligand ID: 6989

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 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 83.91
Molecular weight 297.06
XLogP 3.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)C(=O)O
Isomeric SMILES Cc1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)C(=O)O
InChI InChI=1S/C16H11NO5/c1-9-2-4-10(5-3-9)22-11-6-7-12-13(8-11)15(19)17(14(12)18)16(20)21/h2-8H,1H3,(H,20,21)
InChI Key QSPCKQSNISDWOH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(4-methylphenoxy)-1,3-dioxoisoindole-2-carboxylic acid
Database Links Click here for help
GtoPdb PubChem SID 178103568
PubChem CID 73755253
Search Google for chemical match using the InChIKey QSPCKQSNISDWOH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QSPCKQSNISDWOH
Search UniChem for chemical match using the InChIKey QSPCKQSNISDWOH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QSPCKQSNISDWOH