Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90937538

Structure

InChI Key JDPWDIITDFLPBX-UHFFFAOYSA-N
Smiles O=C1OC(=O)C(N1)CCCNC(=N)N
InChI
InChI=1/C7H12N4O3/c8-6(9)10-3-1-2-4-5(12)14-7(13)11-4/h4H,1-3H2,(H,11,13)(H4,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12N4O3
Molecular Weight 200.09
AlogP -0.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 120.79
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 16874-68-3
NORMAN SUSDAT
PubChem 86080