Molecule

ID:118107

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄S
Molecular Mass
243.27952
Exact Mass
243.0565289
Charge
0
InChI
InChI=1S/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-8(4-6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)
InChIKey
PBAHLISBEZVUFP-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1ccc(cc1)C(=O)O)C
Isomeric Smiles
S(=O)(=O)(NC(C)C)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.538544
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7206744
LogD (pH = 7.4)
-2.129984
Log P
1.2339185
Molar Refractivity
59.5362
Polarizability
23.52936
Polar Surface Area
83.47
Rotatable Bonds
3
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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