Molecule

ID:30992

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₅S
Molecular Mass
244.26428
Exact Mass
244.04054448
Charge
0
InChI
InChI=1S/C10H12O5S/c1-15-8-2-4-9(5-3-8)16(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
JRUQWLFYNOXBSV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)CCC(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)OC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0603359
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8842168
LogD (pH = 7.4)
-2.943908
Log P
0.52306837
Molar Refractivity
57.2258
Polarizability
23.124655
Polar Surface Area
80.67
Rotatable Bonds
5
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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