DISODIUM 6-AMINO-5-[(4-CHLORO-2-SULPHONATOPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key MHPWAVWWZGMFKF-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=C(Cl)C=C3S(=O)(=O)[O-])=C1
InChI
InChI=1/C16H12ClN3O7S2.2Na/c17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16;;/h1-7,21H,18H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12ClN3O7S2
Molecular Weight 500.94
AlogP -3.28
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 185.37
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 85188-11-0
NORMAN SUSDAT
PubChem 135755692
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