Molecule

ID:111171

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄Na₂O₁₀S₂
Molecular Mass
534.5081
Exact Mass
534.06062753
Charge
0
InChI
InChI=1S/C20H26O10S2.2Na/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKey
YDEXUEFDPVHGHE-UHFFFAOYSA-L
Canonic Smiles
COc1cc(CCCS(=O)(=O)[O-])ccc1OC(CS(=O)(=O)[O-])Cc1cccc(c1O)OC.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].COc1cccc(CC(CS(=O)(=O)[O-])Oc2c(OC)cc(CCCS(=O)(=O)[O-])cc2)c1O
Calculated Properties
JChem
Acid pKa
-1.4661345
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
-2.7866428
LogD (pH = 7.4)
-2.7883794
Log P
1.9661316
Molar Refractivity
113.4751
Polarizability
46.494987
Polar Surface Area
162.32
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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