Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LVC9BC7LGW
EPA CompTox DTXSID9063875

Structure

InChI Key OQZMDDKDHRIGDY-UHFFFAOYSA-N
Smiles Nc1ncc(Cl)cn1
InChI
InChI=1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Cl1N3
Molecular Weight 129.01
AlogP 0.54
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 52.53
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 5428-89-7
NORMAN SUSDAT
FDA SRS LVC9BC7LGW
PubChem 79479
ChemSpider 71792.0