Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90240110

Structure

InChI Key REHVPMWAQZHMID-UHFFFAOYSA-N
Smiles Oc1cccc2c1CCN(C2)C=O
InChI
InChI=1S/C10H11NO2/c12-7-11-5-4-9-8(6-11)2-1-3-10(9)13/h1-3,7,13H,4-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O2
Molecular Weight 177.08
AlogP 0.91
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 40.54
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 93982-05-9
NORMAN SUSDAT
PubChem 21447024
ChemSpider 15490188.0