Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60182851

Structure

InChI Key ULNBACHCVNVEHG-UHFFFAOYSA-N
Smiles COc1cc2c(cc1)C(=NC2=N)N
InChI
InChI=1S/C9H9N3O/c1-13-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3,(H3,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N3O1
Molecular Weight 175.07
AlogP 0.95
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 68.96
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 28692-27-5
NORMAN SUSDAT
PubChem 120010
ChemSpider 107138.0