Molecule

ID:102260

General Information
Structure
MolImage
Molecular Formula
C₆H₄KNO₆S
Molecular Mass
257.26236
Exact Mass
256.93963953
Charge
0
InChI
InChI=1S/C6H5NO6S.K/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
InChIKey
BITVAZYUWRLLCN-UHFFFAOYSA-M
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)OS(=O)(=O)[O-].[K+]
Isomeric Smiles
[K+].[O-][N+](=O)c1ccc(OS(=O)(=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
-2.9055321
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-1.2420471
LogD (pH = 7.4)
-1.2420474
Log P
1.1343514
Molar Refractivity
44.2337
Polarizability
17.69141
Polar Surface Area
112.25
Rotatable Bonds
3
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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