Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20206966

Structure

InChI Key LIVAQMJLPOCEMO-UHFFFAOYSA-N
Smiles Cc1c(ccc(N)c1)N1C(=O)c2c(cc(Cl)cc2)C1=O
InChI
InChI=1S/C15H11ClN2O2/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(16)7-12(11)15(18)20/h2-7H,17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11Cl1N2O2
Molecular Weight 286.05
AlogP 3.03
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.4
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 58230-69-6
NORMAN SUSDAT
PubChem 93991
ChemSpider 84828.0