Molecule

ID:14037

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄S
Molecular Mass
257.3061
Exact Mass
257.07217897
Charge
0
InChI
InChI=1S/C11H15NO4S/c1-17(15,16)12(8-7-11(13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKey
OQWXCICKZFCDBP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN(S(=O)(=O)C)Cc1ccccc1
Isomeric Smiles
N(Cc1ccccc1)(CCC(=O)O)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
4.038858
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1206405
LogD (pH = 7.4)
-2.7847877
Log P
0.35157177
Molar Refractivity
63.2569
Polarizability
25.417479
Polar Surface Area
74.68
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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