Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40202329

Structure

InChI Key KKTZHFZXGZLTLZ-UHFFFAOYSA-N
Smiles Nc1c(ccc(Cl)c1)c1n[nH]nn1
InChI
InChI=1S/C7H6ClN5/c8-4-1-2-5(6(9)3-4)7-10-12-13-11-7/h1-3H,9H2,(H,10,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N5
Molecular Weight 195.03
AlogP 1.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 80.48
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 54013-18-2
NORMAN SUSDAT
PubChem 104673
ChemSpider 94495.0