Structure

InChI Key QZZOGRZCLZKNBM-QDEBKDIKSA-N
Smiles CCON=C(/C(Cl)=O)c1nsc(NP(Cl)(Cl)=O)n1
InChI
InChI=1S/C6H6Cl3N4O3PS/c1-2-16-11-3(4(7)14)5-10-6(18-13-5)12-17(8,9)15/h2H2,1H3,(H,10,12,13,15)/b11-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Cl3N4O3P1S1
Molecular Weight 349.9
AlogP 2.46
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 96.77
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 90211-01-1
NORMAN SUSDAT
PubChem 12016397