DIHYDROGEN SODIUM BIS[2-[[[4-HYDROXY-3-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO]PHENYL]SULPHONYL]AMINO]BENZOATO(3-)]COBALTATE(3-)

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

Structure

InChI Key SFKNKLDCEFBEQP-OCEACIFDSA-N
Smiles [Na+].[Co+3].CC(=O)C(=N/Nc1cc(ccc1[O-])[S](=O)(=O)Nc2ccccc2C([O-])=O)C(=O)[N-]c3ccccc3.[H+].[H+].CC(=O)C(=N/Nc4cc(ccc4[O-])[S](=O)(=O)Nc5ccccc5C([O-])=O)C(=O)[N-]c6ccccc6
InChI
InChI=1S/C23H20N4O7S/c1-14(28)21(22(30)24-15-7-3-2-4-8-15)26-25-19-13-16(11-12-20(19)29)35(33,34)27-18-10-6-5-9-17(18)23(31)32/h2-13,21,27,29H,1H3,(H,24,30)(H,31,32)/b26-25+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20N4O7S1
Molecular Weight 496.11
AlogP 4.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 178.08
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 73018-84-5
NORMAN SUSDAT
CONTENTS