Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40182814

Structure

InChI Key ROVPWRBPJHXFRE-UHFFFAOYSA-N
Smiles Cc1c(Cl)nnc(c1)c1ccccc1
InChI
InChI=1S/C11H9ClN2/c1-8-7-10(13-14-11(8)12)9-5-3-2-4-6-9/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9Cl1N2
Molecular Weight 204.05
AlogP 3.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 25.78
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 28657-39-8
NORMAN SUSDAT
PubChem 119999
ChemSpider 107127.0