Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SUC7PK4K57
EPA CompTox DTXSID40162671

Structure

InChI Key QODBZRNBPUPLEZ-UHFFFAOYSA-N
Smiles COc1cc2c(cc[nH]2)cc1OC
InChI
InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O2
Molecular Weight 177.08
AlogP 2.19
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 34.25
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 14430-23-0
NORMAN SUSDAT
FDA SRS SUC7PK4K57
PubChem 84431
ChemSpider 67571.0