Molecule

ID:131319

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₃K₃O₁₁S₂
Molecular Mass
610.73552
Exact Mass
609.88104828
Charge
0
InChI
InChI=1S/C20H16O11S2.3K/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
InChIKey
PLHSVCWOEHYSHO-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)c1ccccc1C(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=O)[O-])O.[K+].[K+].[K+]
Isomeric Smiles
c1ccc(c(c1)C(=O)[O-])C(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=O)[O-])O.[K+].[K+].[K+]
Calculated Properties
JChem
Acid pKa
-2.5540402
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
-3.9068832
LogD (pH = 7.4)
-5.3565245
Log P
-1.2583777
Molar Refractivity
123.1068
Polarizability
44.823055
Polar Surface Area
193.22
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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