Molecule

ID:101513

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄S
Molecular Mass
257.3061
Exact Mass
257.07217897
Charge
0
InChI
InChI=1S/C11H15NO4S/c13-9-10-3-1-2-4-11(10)17(14,15)12-5-7-16-8-6-12/h1-4,13H,5-9H2
InChIKey
BOQHDNNWBAICEW-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1S(=O)(=O)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)c1c(CO)cccc1
Calculated Properties
JChem
Acid pKa
14.480419
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.0407785
LogD (pH = 7.4)
0.04077846
Log P
0.0407785
Molar Refractivity
63.8997
Polarizability
25.446968
Polar Surface Area
66.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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