DIHYDROGEN BIS[2-[[5-(AMINOSULPHONYL)-2-HYDROXYPHENYL]AZO]-3-OXO-N-PHENYLBUTYRAMIDATO(2-)]COBALTATE(2-)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key WSXBCVNSUMXNCM-FMQUCBEESA-N
Smiles [Co++].CC(=O)/C(=N/Nc1cc(ccc1[O-])[S](N)(=O)=O)C(=O)[N-]c2ccccc2.CC(=O)/C(=N/Nc3cc(ccc3[O-])[S](N)(=O)=O)C(=O)[N-]c4ccccc4;[Na+].[Co+3].CC(=O)/C(=N/Nc1cc(ccc1[O-])[S](N)(=O)=O)C(=O)[N-]c2ccccc2.CC(=O)/C(=N/Nc3cc(ccc3[O-])[S](N)(=O)=O)C(=O)[N-]c4ccccc4;[Co+3].CC(=O)/C(=N/Nc1cc(ccc1[O-])[S](N)(=O)=O)C(=O)[N-]c2ccccc2.[H+].CC(=O)/C(=N/Nc3cc(ccc3[O-])[S](N)(=O)=O)C(=O)[N-]c4ccccc4;[Na+].[Na+].[Co++].CC(=O)/C(=N/Nc1cc(ccc1[O-])[S](N)(=O)=O)C(=O)[N-]c2ccccc2.CC(=O)/C(=N/Nc3cc(ccc3[O-])[S](N)(=O)=O)C(=O)[N-]c4ccccc4
InChI
InChI=1S/C16H16N4O5S/c1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22/h2-9,15,22H,1H3,(H,18,23)(H2,17,24,25)/b20-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N4O5S1
Molecular Weight 376.08
AlogP 2.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 154.77
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 12715-61-6
NORMAN SUSDAT
CONTENTS