Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50339610

Structure

InChI Key XEQIISVRKIKCLQ-UHFFFAOYSA-N
Smiles N#CCCn1ccnc1
InChI
InChI=1S/C6H7N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N3
Molecular Weight 121.06
AlogP 0.8
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 41.61
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 23996-53-4
NORMAN SUSDAT
PubChem 557278
ChemSpider 484448.0