Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90190106

Structure

InChI Key RGRYFKFGOCASDE-UHFFFAOYSA-N
Smiles OCc1cn(nc1c1ccc(Cl)cc1)c1ccccc1
InChI
InChI=1S/C16H13ClN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-10,20H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13Cl1N2O1
Molecular Weight 284.07
AlogP 3.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 38.05
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 36640-39-8
NORMAN SUSDAT
PubChem 740178
ChemSpider 105672.0