Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8B9760951K
EPA CompTox DTXSID1074620

Structure

InChI Key LVFRCHIUUKWBLR-UHFFFAOYSA-N
Smiles COc1cc(OC)nc(N)n1
InChI
InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3O2
Molecular Weight 155.07
AlogP -0.09
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 70.99
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 36315-01-2
NORMAN SUSDAT
FDA SRS 8B9760951K
PubChem 118946
ChemSpider 106290.0