Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10166661

Structure

InChI Key HRXBYPUUCBEZAS-UHFFFAOYSA-N
Smiles Nc1ccc2ccc(Cl)nc2n1
InChI
InChI=1S/C8H6ClN3/c9-6-3-1-5-2-4-7(10)12-8(5)11-6/h1-4H,(H2,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N3
Molecular Weight 179.03
AlogP 1.7
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 52.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 15944-33-9
NORMAN SUSDAT
PubChem 85199
ChemSpider 76834.0