DISODIUM 4-AMINO-5-HYDROXY-6-[(4-NITRO-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key RPFYOGYELBEOTD-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=CC3=CC(=CC(N)=C3C2O)S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C16H12N4O9S2.2Na/c17-11-7-10(30(24,25)26)5-8-1-3-13(16(21)15(8)11)19-18-12-4-2-9(20(22)23)6-14(12)31(27,28)29;;/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N4O9S2
Molecular Weight 511.97
AlogP -4.02
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 228.51
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 93980-77-9
NORMAN SUSDAT
PubChem 135755746
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