Molecule

ID:51824

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄S
Molecular Mass
229.25294
Exact Mass
229.04087884
Charge
0
InChI
InChI=1S/C9H11NO4S/c1-15(13,14)10-8-4-2-7(3-5-8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
FSTWMOUDEJBNAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)NS(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(Nc1ccc(CC(=O)O)cc1)C
Calculated Properties
JChem
Acid pKa
3.715729
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7994918
LogD (pH = 7.4)
-3.3161113
Log P
-0.015866712
Molar Refractivity
54.0488
Polarizability
21.759096
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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