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

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

Structure

InChI Key GOFSQWCCPKLDOZ-UHFFFAOYSA-N
Smiles [Na+].[Co+3].[NH-]c1ccc2c(cccc2[S]([O-])(=O)=O)c1N=Nc3cc(cc(c3[O-])[N+]([O-])=O)[N+]([O-])=O.[NH-]c4ccc5c(cccc5[S]([O-])(=O)=O)c4N=Nc6cc(cc(c6[O-])[N+]([O-])=O)[N+]([O-])=O.[H+].[H+]
InChI
InChI=1S/C16H11N5O8S/c17-11-5-4-9-10(2-1-3-14(9)30(27,28)29)15(11)19-18-12-6-8(20(23)24)7-13(16(12)22)21(25)26/h1-7,22H,17H2,(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11N5O8S1
Molecular Weight 433.03
AlogP 3.61
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 211.62
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 73297-10-6
NORMAN SUSDAT
CONTENTS