Molecule
ID:51826
General Information
Molecular Formula
C₁₀H₁₂O₅S
Molecular Mass
244.26428
Exact Mass
244.04054448
Charge
0
InChI
InChI=1S/C10H12O5S/c1-16(13,14)15-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKey
MEKNOMNMKJBSKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cccc(c1)OS(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(Oc1cc(CCC(=O)O)ccc1)C
Calculated Properties
JChem
Acid pKa
3.5313978
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.80360687
LogD (pH = 7.4)
-2.2079062
Log P
1.1578625
Molar Refractivity
56.7
Polarizability
23.148376
Polar Surface Area
80.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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