Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8074576

Structure

InChI Key SJEIPAUSEWIHJI-UHFFFAOYSA-N
Smiles COc1cc(OC)n2nc(N)nc2n1
InChI
InChI=1S/C7H9N5O2/c1-13-4-3-5(14-2)12-7(9-4)10-6(8)11-12/h3H,1-2H3,(H2,8,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N5O2
Molecular Weight 195.08
AlogP -0.45
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 88.29
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13223-43-3
NORMAN SUSDAT
PubChem 11194901
ChemSpider 9369970.0