Molecule

ID:132412

General Information
Structure
MolImage
Molecular Formula
C₇H₆NNaO₄S
Molecular Mass
223.18161
Exact Mass
222.99152296
Charge
0
InChI
InChI=1S/C7H5NO3S.Na.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2/q;+1;/p-1
InChIKey
ILJOYZVVZZFIKA-UHFFFAOYSA-M
Canonic Smiles
[O-]C1=NS(=O)(=O)c2c1cccc2.O.[Na+]
Isomeric Smiles
c1ccc2c(c1)C(=NS2(=O)=O)[O-].O.[Na+]
Calculated Properties
JChem
Acid pKa
4.8270755
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.060320485
LogD (pH = 7.4)
-1.7122787
Log P
0.81631434
Molar Refractivity
53.2663
Polarizability
16.711176
Polar Surface Area
69.56
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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