SODIUM 2-(4-AMINOPHENYL)-5-METHYLBENZOTHIAZOLE-7-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID3070177

Structure

InChI Key BRWRYBIQAAMPGN-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C=1C=C(C=C2N=C(SC21)C=3C=CC(N)=CC3)C
InChI
InChI=1/C14H12N2O3S2.Na/c1-8-6-11-13(12(7-8)21(17,18)19)20-14(16-11)9-2-4-10(15)5-3-9;/h2-7H,15H2,1H3,(H,17,18,19);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12N2O3S2
Molecular Weight 342.01
AlogP -0.24
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 96.11
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 65072-40-4
NORMAN SUSDAT
PubChem 103136
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