SODIUM BIS[3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXYBENZENESULPHONAMIDATO(2-)]COBALTATE(1-)

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

Structure

InChI Key JXVMIQRDJCJQSQ-UHFFFAOYSA-N
Smiles [Na+].[Co+3].Cc1nn(c2ccccc2)c([O-])c1N=Nc3cc(ccc3[O-])[S](N)(=O)=O.Cc4nn(c5ccccc5)c([O-])c4N=Nc6cc(ccc6[O-])[S](N)(=O)=O;[Co+3].[H+].Cc1nn(c2ccccc2)c([O-])c1N=Nc3cc(ccc3[O-])[S](N)(=O)=O.Cc4nn(c5ccccc5)c([O-])c4N=Nc6cc(ccc6[O-])[S](N)(=O)=O
InChI
InChI=1S/C16H15N5O4S/c1-10-15(16(23)21(20-10)11-5-3-2-4-6-11)19-18-13-9-12(26(17,24)25)7-8-14(13)22/h2-9,22-23H,1H3,(H2,17,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15N5O4S1
Molecular Weight 373.08
AlogP 2.65
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 143.16
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 34664-47-6
NORMAN SUSDAT
CONTENTS