Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WC7DBL9WD6
EPA CompTox DTXSID5058193

Structure

InChI Key JDWQITFHZOBBFE-UHFFFAOYSA-N
Smiles CC1=CC=C(C=C1)C(=O)COC2=C(C(=NN2C)C)C(=O)C3=C(C(=C(C=C3)Cl)C)Cl
InChI
InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20Cl2N2O3
Molecular Weight 430.09
AlogP 5.14
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 61.19
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 82692-44-2
NORMAN SUSDAT
FDA SRS WC7DBL9WD6
PubChem 94686
ChemSpider 85434.0