Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3H49P59ZA9
EPA CompTox DTXSID7062293

Structure

InChI Key QELIHZVLELFSKH-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.N#[N+]c1ccc(cc1)N1CCOCC1
InChI
InChI=1S/C10H12N3O/c11-12-9-1-3-10(4-2-9)13-5-7-14-8-6-13/h1-4H,5-8H2/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N3O1
Molecular Weight 190.1
AlogP 2.01
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 40.62
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2248-34-2
NORMAN SUSDAT
FDA SRS 3H49P59ZA9
PubChem 18689297
ChemSpider 13703312.0