Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8XGZ47K7K6
EPA CompTox DTXSID10199818

Structure

InChI Key CGYVDYLHQYNGFC-UHFFFAOYSA-N
Smiles COC(=O)Cc1cccn1C
InChI
InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O2
Molecular Weight 153.08
AlogP 0.74
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 31.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 51856-79-2
NORMAN SUSDAT
FDA SRS 8XGZ47K7K6
PubChem 103992
ChemSpider 93888.0