Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70237568

Structure

InChI Key XYIOIOHRWLZCDM-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(C)n(nc1)c1ccccc1
InChI
InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-14-15(10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2O2
Molecular Weight 230.11
AlogP 2.36
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 44.12
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 89193-16-8
NORMAN SUSDAT
PubChem 96680
ChemSpider 87287.0