Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30446316

Structure

InChI Key JIXOMCFZRAAWKK-UHFFFAOYSA-N
Smiles CC(C)c1n[nH]c(=O)n1N
InChI
InChI=1S/C5H10N4O/c1-3(2)4-7-8-5(10)9(4)6/h3H,6H2,1-2H3,(H,8,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10N4O1
Molecular Weight 142.09
AlogP -0.18
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 76.96
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 96240-10-7
NORMAN SUSDAT
PubChem 10866435
ChemSpider 9041717.0