Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZSB7PA8JTS
EPA CompTox DTXSID20175724

Structure

InChI Key NQIWSFLRVNIRJU-UHFFFAOYSA-N
Smiles CC(C)OC(=O)c1cc(N)c(C)cc1
InChI
InChI=1S/C11H15NO2/c1-7(2)14-11(13)9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O2
Molecular Weight 193.11
AlogP 2.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 52.32
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 21447-47-2
NORMAN SUSDAT
FDA SRS ZSB7PA8JTS
PubChem 88907
ChemSpider 80225.0