Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7070892

Structure

InChI Key KHWKGYUMZHRENM-UHFFFAOYSA-N
Smiles CNc1cc(NC(=O)C)ccc1OC
InChI
InChI=1S/C10H14N2O2/c1-7(13)12-8-4-5-10(14-3)9(6-8)11-2/h4-6,11H,1-3H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2O2
Molecular Weight 194.11
AlogP 2.34
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 53.85
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67940-01-6
NORMAN SUSDAT
PubChem 106200
ChemSpider 95652.0