Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069278

Structure

InChI Key QQWYQAQQADNEIC-UHFFFAOYSA-N
Smiles CC(C)(C)OC(=O)O/N=C(C#N)/c1ccccc1
InChI
InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3/b15-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2O3
Molecular Weight 246.1
AlogP 2.87
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 71.68
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 58632-95-4
NORMAN SUSDAT
PubChem 93865
ChemSpider 84718.0