Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00972531

Structure

InChI Key UYCMAQWEBUMMAV-UHFFFAOYSA-N
Smiles O=C(OC1N=C(C=2N=C(Cl)C=CC2NC1=O)C=3C=CC=CC3Cl)C
InChI
InChI=1/C16H11Cl2N3O3/c1-8(22)24-16-15(23)19-11-6-7-12(18)20-14(11)13(21-16)9-4-2-3-5-10(9)17/h2-7,16H,1H3,(H,19,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11Cl2N3O3
Molecular Weight 363.02
AlogP 3.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 84.14
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 57059-34-4
NORMAN SUSDAT
PubChem 92642