Molecule

ID:22123

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄S
Molecular Mass
214.2383
Exact Mass
214.0299798
Charge
0
InChI
InChI=1S/C9H10O4S/c1-13-8-4-3-7(6-10)9(5-8)14(2,11)12/h3-6H,1-2H3
InChIKey
WPUQQJDOOBDUAN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)S(=O)(=O)C)C=O
Isomeric Smiles
c1(c(cc(cc1)OC)S(=O)(=O)C)C=O
Calculated Properties
JChem
Acid pKa
19.597769
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.36838543
LogD (pH = 7.4)
0.36838543
Log P
0.36838543
Molar Refractivity
53.1088
Polarizability
20.779774
Polar Surface Area
60.44
Rotatable Bonds
3
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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