Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0059293

Structure

InChI Key RYMHZBAYPLCCAC-UHFFFAOYSA-N
Smiles ClC(=O)c1ccc(cc1)N=Nc1ccccc1
InChI
InChI=1S/C13H9ClN2O/c14-13(17)10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11/h1-9H/b16-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Cl1N2O1
Molecular Weight 244.04
AlogP 4.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 41.79
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 104-24-5
NORMAN SUSDAT
PubChem 66910
ChemSpider 21159449.0