COBALTATE(3-), BIS[6-(AMINO-?N)-5-[2-[2-(HYDROXY-?O)-4-NITROPHENYL]DIAZENYL-?N1]-2-NAPHTHALENESULFONATO(3-)]-, SODIUM (1:3)

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

Structure

InChI Key MJNWERMHICVLPP-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Na+].[Co+3].[NH-]c1ccc2cc(ccc2c1N=Nc3ccc(cc3[O-])[N+]([O-])=O)[S]([O-])(=O)=O.[NH-]c4ccc5cc(ccc5c4N=Nc6ccc(cc6[O-])[N+]([O-])=O)[S]([O-])(=O)=O
InChI
InChI=1S/C16H12N4O6S/c17-13-5-1-9-7-11(27(24,25)26)3-4-12(9)16(13)19-18-14-6-2-10(20(22)23)8-15(14)21/h1-8,21H,17H2,(H,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12N4O6S1
Molecular Weight 388.05
AlogP 3.7
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 168.48
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 77630-54-7
NORMAN SUSDAT
CONTENTS