Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7U5TEW2Y2B
EPA CompTox DTXSID7066932

Structure

InChI Key QUNOTZOHYZZWKQ-UHFFFAOYSA-N
Smiles CC(=O)c1c(C)nccn1
InChI
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N2O1
Molecular Weight 136.06
AlogP 0.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 42.85
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 23787-80-6
NORMAN SUSDAT
FDA SRS 7U5TEW2Y2B
PubChem 32093
ChemSpider 29762.0