Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 045BU63E23
EPA CompTox DTXSID7046839

Structure

InChI Key NTAFJUSDNOSFFY-UHFFFAOYSA-N
Smiles CC(C)c1ncc(n1C)[N+](=O)[O-]
InChI
InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N3O2
Molecular Weight 169.09
AlogP 1.45
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 60.96
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 14885-29-1
NORMAN SUSDAT
FDA SRS 045BU63E23
PubChem 26951
ChemSpider 25097.0