Molecule

ID:104657

General Information
Structure
MolImage
Molecular Formula
C₆H₆NNaO₃S
Molecular Mass
195.17151
Exact Mass
194.99660834
Charge
0
InChI
InChI=1S/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
InChIKey
KSVSZLXDULFGDQ-UHFFFAOYSA-M
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
[Na+].Nc1ccc(cc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.3874066
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.914855
LogD (pH = 7.4)
-2.0491557
Log P
0.1031934
Molar Refractivity
40.2592
Polarizability
16.027113
Polar Surface Area
83.22
Rotatable Bonds
1
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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