Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5074638

Structure

InChI Key MAZUUFMIUTXWHD-UHFFFAOYSA-N
Smiles CCCOC(=O)C(=Cc1ccc(OC)cc1)C#N
InChI
InChI=1S/C14H15NO3/c1-3-8-18-14(16)12(10-15)9-11-4-6-13(17-2)7-5-11/h4-7,9H,3,8H2,1-2H3/b12-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15N1O3
Molecular Weight 245.11
AlogP 2.56
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 59.32
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 93966-57-5
NORMAN SUSDAT
PubChem 3086384
ChemSpider 2343019.0