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

Structure

InChI Key COHTVILOUURPNC-UHFFFAOYSA-N
Smiles Cn1c(O)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChI
InChI=1S/C13H11Cl2N3O4/c1-17-11(20)9(12(21)18(2)13(17)22)10(19)16-6-3-4-7(14)8(15)5-6/h3-5,20H,1-2H3,(H,16,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11Cl2N3O4
Molecular Weight 343.01
AlogP 1.35
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 93.33
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 65400-98-8
NORMAN SUSDAT
PubChem 3017599
ChemSpider 2285295.0