Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068278

Structure

InChI Key LKDPYACUJRSFNP-UHFFFAOYSA-N
Smiles CCNC(=O)NC(=O)C(=NO)C#N
InChI
InChI=1S/C6H8N4O3/c1-2-8-6(12)9-5(11)4(3-7)10-13/h13H,2H2,1H3,(H2,8,9,11,12)/b10-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N4O3
Molecular Weight 184.06
AlogP 0.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 121.56
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 41078-09-5
NORMAN SUSDAT
PubChem 6795478
ChemSpider 4919878.0