Molecule

ID:87366

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NaO₄S
Molecular Mass
214.21461
Exact Mass
214.02757411
Charge
0
InChI
InChI=1S/C7H8O2S.Na.2H2O/c1-6-2-4-7(5-3-6)10(8)9;;;/h2-5H,1H3,(H,8,9);;2*1H2/q;+1;;/p-1
InChIKey
WBGHAVFTFDQINN-UHFFFAOYSA-M
Canonic Smiles
Cc1ccc(cc1)S(=O)[O-].O.O.[Na+]
Isomeric Smiles
S(=O)(c1ccc(cc1)C)[O-].[Na+].O.O
Calculated Properties
JChem
Acid pKa
1.5468892
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.9152954
LogD (pH = 7.4)
-0.9264628
Log P
1.4497917
Molar Refractivity
41.1236
Polarizability
16.039062
Polar Surface Area
40.13
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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