Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068190

Structure

InChI Key SHZDEASIMRREIQ-UHFFFAOYSA-N
Smiles Cc1cccc(C)c1NC(=O)c1ccccn1
InChI
InChI=1S/C14H14N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h3-9H,1-2H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14N2O1
Molecular Weight 226.11
AlogP 3.33
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 45.48
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 39627-98-0
NORMAN SUSDAT
PubChem 3084749
ChemSpider 2341767.0