Molecule

ID:76146

General Information
Structure
MolImage
Molecular Formula
C₈H₇NaO₅S
Molecular Mass
238.19295
Exact Mass
237.99118861
Charge
0
InChI
InChI=1S/C8H8O5S.Na/c1-13-7-3-2-6(5-9)4-8(7)14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
InChIKey
MGJFLYWFXJHHSI-UHFFFAOYSA-M
Canonic Smiles
COc1ccc(cc1S(=O)(=O)[O-])C=O.[Na+]
Isomeric Smiles
O=Cc1ccc(c(c1)S(=O)(=O)[O-])OC.[Na+]
Calculated Properties
JChem
Acid pKa
-2.6055868
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-1.6674144
LogD (pH = 7.4)
-1.6674151
Log P
0.7089836
Molar Refractivity
48.606
Polarizability
19.369656
Polar Surface Area
83.5
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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