Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20195785

Structure

InChI Key FFXYIKCDZBXDNR-UHFFFAOYSA-N
Smiles Clc1cnc(cc1)N1C(=O)c2nccnc2C1=O
InChI
InChI=1S/C11H5ClN4O2/c12-6-1-2-7(15-5-6)16-10(17)8-9(11(16)18)14-4-3-13-8/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H5Cl1N4O2
Molecular Weight 260.01
AlogP 1.33
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 76.05
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 43200-82-4
NORMAN SUSDAT
PubChem 6451973
ChemSpider 4954419.0