Molecule

ID:113662

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅S
Molecular Mass
259.27892
Exact Mass
259.05144352
Charge
0
InChI
InChI=1S/C10H13NO5S/c1-2-16-8-3-5-9(6-4-8)17(14,15)11-7-10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
InChIKey
XJIQFMHJWKKCRK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)S(=O)(=O)NCC(=O)O
Isomeric Smiles
S(=O)(=O)(NCC(=O)O)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
2.5795438
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.3453805
LogD (pH = 7.4)
-3.0280697
Log P
0.48007265
Molar Refractivity
60.409
Polarizability
24.287392
Polar Surface Area
92.7
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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