Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80162599

Structure

InChI Key RXAOGVQDNBYURA-UHFFFAOYSA-N
Smiles Cl.NC(=N)c1ccc(Cl)cc1
InChI
InChI=1S/C7H7ClN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1N2
Molecular Weight 154.03
AlogP 1.62
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.87
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 14401-51-5
NORMAN SUSDAT
ChemSpider 176199.0