Molecule

ID:78203

General Information
Structure
MolImage
Molecular Formula
C₆H₆NNaO₆S₂
Molecular Mass
275.23471
Exact Mass
274.9534232
Charge
0
InChI
InChI=1S/C6H7NO6S2.Na/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(H,11,12,13);/q;+1/p-1
InChIKey
SYFQTIIOWUIZGU-UHFFFAOYSA-M
Canonic Smiles
Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)O.[Na+]
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1N)S(=O)(=O)O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-3.1401622
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-5.2466946
LogD (pH = 7.4)
-5.2466645
Log P
-4.8695173
Molar Refractivity
50.8817
Polarizability
20.869045
Polar Surface Area
137.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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