HYDROGEN BIS[3-[[1-(4-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-HYDROXY-N-METHYLBENZENESULPHONAMIDATO(2-)]COBALTATE(1-)

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

Structure

InChI Key MHMIECRIFMSXNU-UHFFFAOYSA-N
Smiles [Co+3].[H+].CN[S](=O)(=O)c1ccc([O-])c(c1)N=Nc2c(C)nn(c2[O-])c3ccc(Cl)cc3.CN[S](=O)(=O)c4ccc([O-])c(c4)N=Nc5c(C)nn(c5[O-])c6ccc(Cl)cc6;[Na+].[Co+3].CN[S](=O)(=O)c1ccc([O-])c(c1)N=Nc2c(C)nn(c2[O-])c3ccc(Cl)cc3.CN[S](=O)(=O)c4ccc([O-])c(c4)N=Nc5c([O-])ccc6cccc(NC(C)=O)c56
InChI
InChI=1S/C17H16ClN5O4S/c1-10-16(17(25)23(22-10)12-5-3-11(18)4-6-12)21-20-14-9-13(7-8-15(14)24)28(26,27)19-2/h3-9,19,24-25H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16Cl1N5O4S1
Molecular Weight 421.06
AlogP 3.57
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 129.17
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 67952-74-3
NORMAN SUSDAT
CONTENTS