Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90199255

Structure

InChI Key LLLTWNAZYHQOLL-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)C(=O)c1ccncc1
InChI
InChI=1S/C12H9NO2/c14-11-3-1-9(2-4-11)12(15)10-5-7-13-8-6-10/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 51246-77-6
NORMAN SUSDAT
PubChem 3084970
ChemSpider 2341959.0