Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EA77BEX7VQ
EPA CompTox DTXSID50192984

Structure

InChI Key RPWXYCRIAGBAGY-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1cccnc1
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O2
Molecular Weight 165.08
AlogP 1.19
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 39.19
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 39931-77-6
NORMAN SUSDAT
FDA SRS EA77BEX7VQ
PubChem 96490
ChemSpider 87108.0