Molecule

ID:85516

General Information
Structure
Molecular Formula
C₁₁H₁₂O₄S
Molecular Mass
240.27558
Exact Mass
240.04562986
Charge
0
InChI
InChI=1S/C11H12O4S/c12-11(13)7-9-16(14,15)8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)
InChIKey
IZGAQCWABIDBNP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)/C=C/c1ccccc1
Isomeric Smiles
S(=O)(=O)(/C=C/c1ccccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8573172
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.74515927
LogD (pH = 7.4)
-2.333419
Log P
0.9017004
Molar Refractivity
60.5391
Polarizability
24.08466
Polar Surface Area
71.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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