Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80917783

Structure

InChI Key FCAMUPIRWKNASD-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=CC=CC1CN(C)C
InChI
InChI=1/C9H12N2O2/c1-10(2)7-8-5-3-4-6-9(8)11(12)13/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N2O2
Molecular Weight 180.09
AlogP 1.66
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 46.38
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 93805-56-2
NORMAN SUSDAT
PubChem 420851