Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5FY2G0M9SN
EPA CompTox DTXSID50241547

Structure

InChI Key MEDQPHZEAUFCTK-UHFFFAOYSA-N
Smiles CC1=NN(Cc2ccccc2)C(=O)C1
InChI
InChI=1S/C11H12N2O/c1-9-7-11(14)13(12-9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2O1
Molecular Weight 188.09
AlogP 1.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 32.67
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 946-23-6
NORMAN SUSDAT
FDA SRS 5FY2G0M9SN
PubChem 70349
ChemSpider 63530.0