Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4042179

Structure

InChI Key MEZJQXVOMGUAMP-UHFFFAOYSA-N
Smiles Cc1c(N2C(=O)C=CC2=O)c2c(cccc2)cc1
InChI
InChI=1S/C15H11NO2/c1-10-6-7-11-4-2-3-5-12(11)15(10)16-13(17)8-9-14(16)18/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11N1O2
Molecular Weight 237.08
AlogP 2.58
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 37.38
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 70017-56-0
NORMAN SUSDAT
PubChem 62257
ChemSpider 56061.0