Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MHT46RR45X
EPA CompTox DTXSID00182052

Structure

InChI Key CUTYZBYXXYWWHB-UHFFFAOYSA-N
Smiles COc1ccc(cc1OC)C(=O)c1ncccc1
InChI
InChI=1S/C14H13NO3/c1-17-12-7-6-10(9-13(12)18-2)14(16)11-5-3-4-8-15-11/h3-9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N1O3
Molecular Weight 243.09
AlogP 2.33
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 48.42
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 27693-42-1
NORMAN SUSDAT
FDA SRS MHT46RR45X
PubChem 119701
ChemSpider 106876.0