Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9267NSS2C9
EPA CompTox DTXSID10196549

Structure

InChI Key VHZVSAXCIKCRAK-UHFFFAOYSA-N
Smiles Cc1c(C)nc(N)o1
InChI
InChI=1S/C5H8N2O/c1-3-4(2)8-5(6)7-3/h1-2H3,(H2,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8N2O1
Molecular Weight 112.06
AlogP 0.7
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 52.78
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 45529-92-8
NORMAN SUSDAT
FDA SRS 9267NSS2C9
PubChem 535870
ChemSpider 466739.0