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

Structure

InChI Key JSWPGCUMLYJXKD-UHFFFAOYSA-N
Smiles Cc1ccc(Cl)c(NS(=O)(=O)c2nc(N)n[nH]2)c1Cl
InChI
InChI=1S/C9H9Cl2N5O2S/c1-4-2-3-5(10)7(6(4)11)16-19(17,18)9-13-8(12)14-15-9/h2-3,16H,1H3,(H3,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl2N5O2S1
Molecular Weight 320.99
AlogP 1.63
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 114.49
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 113171-13-4
NORMAN SUSDAT
PubChem 11723625
ChemSpider 9898341.0