Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GC4GA4E73E
EPA CompTox DTXSID7060704

Structure

InChI Key LZXXNPOYQCLXRS-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(N)cc1
InChI
InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O2
Molecular Weight 151.06
AlogP 1.06
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.32
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 619-45-4
NORMAN SUSDAT
FDA SRS GC4GA4E73E
PubChem 12082
ChemSpider 11585.0