DISODIUM 6-ACETAMIDO-4-HYDROXY-3-[(3-PHOSPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key MVYLRSKJYDGUAY-UHFFFAOYSA-K
Smiles [Na+].[Na+].O=P([O-])([O-])c3cc(N=Nc2c(cc1ccc(NC(C)=O)cc1c2O)S([O-])(=O)=O)ccc3
InChI
InChI=1/C18H16N3O8PS.2Na/c1-10(22)19-12-6-5-11-7-16(31(27,28)29)17(18(23)15(11)9-12)21-20-13-3-2-4-14(8-13)30(24,25)26;;/h2-9,23H,1H3,(H,19,22)(H2,24,25,26)(H,27,28,29);;/q;2*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H13N3Na2O8PS
Molecular Weight 508.0
AlogP -4.84
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 197.93
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 83968-60-9
NORMAN SUSDAT
CONTENTS