Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 38SY84A64X
EPA CompTox DTXSID9047544

Structure

InChI Key VGHPMIFEKOFHHQ-UHFFFAOYSA-N
Smiles COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc1c(Cl)ccc(C)c1Cl
InChI
InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13Cl2N5O4S1
Molecular Weight 417.01
AlogP 2.56
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 107.71
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 139528-85-1
NORMAN SUSDAT
FDA SRS 38SY84A64X
PubChem 86422
ChemSpider 77938.0