Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60161207

Structure

InChI Key VPANVNSDJSUFEF-UHFFFAOYSA-N
Smiles Cc1c(C)c(N)no1
InChI
InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/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 13999-39-8
NORMAN SUSDAT
PubChem 84148
ChemSpider 12136.0