Molecule

ID:14224

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄S
Molecular Mass
271.33268
Exact Mass
271.08782903
Charge
0
InChI
InChI=1S/C12H17NO4S/c1-9(2)8-11(12(14)15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)
InChIKey
FLJPDKBVKGRHQC-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)O)NS(=O)(=O)c1ccccc1)C
Isomeric Smiles
c1(S(=O)(=O)NC(CC(C)C)C(=O)O)ccccc1
Calculated Properties
JChem
Acid pKa
3.3084736
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.071008176
LogD (pH = 7.4)
-1.3211212
Log P
2.1038103
Molar Refractivity
67.3647
Polarizability
27.213034
Polar Surface Area
83.47
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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