Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KU9QMQ3YG6
EPA CompTox DTXSID90186726

Structure

InChI Key ADNZLHSXIAPURS-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)C(=O)c1ncccc1
InChI
InChI=1S/C12H9NO2/c14-10-6-4-9(5-7-10)12(15)11-3-1-2-8-13-11/h1-8,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N1O2
Molecular Weight 199.06
AlogP 2.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 50.19
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 33077-70-2
NORMAN SUSDAT
FDA SRS KU9QMQ3YG6
PubChem 36317
ChemSpider 33398.0