MANGANESE, 3-HYDROXY-4-[(1-SULFO-2-NAPHTHALENYL)AZO]-2-NAPHTHALENECARBOXYLIC ACID COMPLEX

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

Structure

InChI Key PWUSHZPXYOALFZ-UHFFFAOYSA-N
Smiles [H+].[Mn++].[O-]C(=O)c1cc2ccccc2c(N=Nc3ccc4ccccc4c3[S]([O-])(=O)=O)c1[O-];[Ca++].OC1=C(C=C2C=CC=CC2=C1N=NC1=CC=C2C=CC=CC2=C1S([O-])(=O)=O)C([O-])=O
InChI
InChI=1S/C21H14N2O6S/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29/h1-11,24H,(H,25,26)(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14N2O6S1
Molecular Weight 422.06
AlogP 5.06
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 136.62
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 35355-77-2
NORMAN SUSDAT
CONTENTS