Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068441

Structure

InChI Key NLVZWCVHFAZLLL-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Oc1ccc(Cl)cc1
InChI
InChI=1S/C20H12ClNO4/c21-10-5-7-11(8-6-10)26-15-9-14(23)16-17(18(15)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12Cl1N1O4
Molecular Weight 365.05
AlogP 4.2
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 89.62
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 42987-34-8
NORMAN SUSDAT
PubChem 170716
ChemSpider 149250.0