Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068189

Structure

InChI Key DBEIAMRYPAJZHO-UHFFFAOYSA-N
Smiles CNC(=O)N(C)C(=O)CC#N
InChI
InChI=1S/C6H9N3O2/c1-8-6(11)9(2)5(10)3-4-7/h3H2,1-2H3,(H,8,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3O2
Molecular Weight 155.07
AlogP -0.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 76.69
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 39615-79-7
NORMAN SUSDAT
PubChem 170228
ChemSpider 148843.0