Molecule

ID:37090

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄S
Molecular Mass
214.2383
Exact Mass
214.0299798
Charge
0
InChI
InChI=1S/C9H10O4S/c1-14(12)8-4-2-7(3-5-8)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
CUOWKATVPGXAHX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)S(=O)C
Isomeric Smiles
c1cc(ccc1S(=O)C)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0196595
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4176533
LogD (pH = 7.4)
-3.4452388
Log P
0.026972497
Molar Refractivity
52.9674
Polarizability
20.700094
Polar Surface Area
63.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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