Molecule

ID:75418

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂Na₂O₁₁S₂
Molecular Mass
478.35872
Exact Mass
477.96164177
Charge
0
InChI
InChI=1S/C15H14O11S2.2Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKey
QDCHWIWENYCPIL-UHFFFAOYSA-L
Canonic Smiles
COc1cc(O)c(cc1S(=O)(=O)[O-])C(=O)c1cc(c(cc1O)OC)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
O(c1cc(c(cc1S(=O)(=O)[O-])C(=O)c1cc(c(cc1O)OC)S(=O)(=O)[O-])O)C.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-3.2468936
H Acceptors
11
H Donor
2
LogD (pH = 5.5)
-2.5888164
LogD (pH = 7.4)
-3.0473084
Log P
-2.3183293
Molar Refractivity
92.5233
Polarizability
37.596424
Polar Surface Area
190.39
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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