Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RES1FSY5Z7
EPA CompTox DTXSID1068938

Structure

InChI Key UCGOSAWBWFUKDT-UHFFFAOYSA-N
Smiles CC(=O)c1ncc(C)nc1C
InChI
InChI=1S/C8H10N2O/c1-5-4-9-8(7(3)11)6(2)10-5/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O1
Molecular Weight 150.08
AlogP 1.3
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 42.85
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 54300-08-2
NORMAN SUSDAT
FDA SRS RES1FSY5Z7
PubChem 104721
ChemSpider 94540.0