Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30215786

Structure

InChI Key JSQGOXTYKZBABW-UHFFFAOYSA-N
Smiles Oc1cc(Nc2cc(O)ccc2)ccc1
InChI
InChI=1S/C12H11NO2/c14-11-5-1-3-9(7-11)13-10-4-2-6-12(15)8-10/h1-8,13-15H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11N1O2
Molecular Weight 201.08
AlogP 2.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 52.49
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 65461-91-8
NORMAN SUSDAT
PubChem 149269
ChemSpider 131562.0