Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60188914

Structure

InChI Key OOGWKDLNKRXYBA-UHFFFAOYSA-N
Smiles O=C(CCCCC(=O)NC#N)NC#N
InChI
InChI=1S/C8H10N4O2/c9-5-11-7(13)3-1-2-4-8(14)12-6-10/h1-4H2,(H,11,13)(H,12,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N4O2
Molecular Weight 194.08
AlogP 1.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 112.76
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 35430-91-2
NORMAN SUSDAT
PubChem 3015775
ChemSpider 2283844.0