SODIUM 4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO](PHENYLAMINO)NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key NDGWXZGUWCTGKF-UHFFFAOYSA-M
Smiles [Na+].O=[N+]([O-])C1=CC=C(O)C(N=NC2=C(O)C=3C=CC=CC3C(NC=4C=CC=CC4)=C2S(=O)(=O)[O-])=C1
InChI
InChI=1/C22H16N4O7S.Na/c27-18-11-10-14(26(29)30)12-17(18)24-25-20-21(28)16-9-5-4-8-15(16)19(22(20)34(31,32)33)23-13-6-2-1-3-7-13;/h1-12,23,27-28H,(H,31,32,33);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17N4O7S
Molecular Weight 502.06
AlogP 1.94
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 177.55
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 94247-73-1
NORMAN SUSDAT
PubChem 135750097
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