Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LSF4SEX5LP
EPA CompTox DTXSID2062959

Structure

InChI Key LNTJJKHTAZFVJJ-UHFFFAOYSA-N
Smiles COc1nc(OC)nc(N)c1
InChI
InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3O2
Molecular Weight 155.07
AlogP 0.08
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 70.26
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3289-50-7
NORMAN SUSDAT
FDA SRS LSF4SEX5LP
PubChem 76789
ChemSpider 69245.0