Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069696

Structure

InChI Key MRNDZGBBVKUGJY-UHFFFAOYSA-N
Smiles CCNc1cc(NC(=O)C)ccc1C
InChI
InChI=1S/C11H16N2O/c1-4-12-11-7-10(13-9(3)14)6-5-8(11)2/h5-7,12H,4H2,1-3H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16N2O1
Molecular Weight 192.13
AlogP 3.03
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 44.62
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 63134-04-3
NORMAN SUSDAT
PubChem 113042
ChemSpider 101316.0