Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60968571

Structure

InChI Key HLFLVOTUGOGGMC-UHFFFAOYSA-N
Smiles O=C1C=2SCCSC2C(O)N1C=3N=C4N=C(Cl)C=CC4=CC3
InChI
InChI=1/C14H10ClN3O2S2/c15-8-3-1-7-2-4-9(17-12(7)16-8)18-13(19)10-11(14(18)20)22-6-5-21-10/h1-4,13,19H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10ClN3O2S2
Molecular Weight 350.99
AlogP 2.64
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 66.32
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 53788-25-3
NORMAN SUSDAT
PubChem 3034719