Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2067404

Structure

InChI Key MOKNCCJRANEBEU-UHFFFAOYSA-N
Smiles Oc1c(cccc1)c1nc2ccc(Cl)cc2c(=O)[nH]1
InChI
InChI=1S/C14H9ClN2O2/c15-8-5-6-11-10(7-8)14(19)17-13(16-11)9-3-1-2-4-12(9)18/h1-7,18H,(H,16,17,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9Cl1N2O2
Molecular Weight 272.04
AlogP 3.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 66.24
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 28683-81-0
NORMAN SUSDAT
ChemSpider 4576482.0