Molecule

ID:14294

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(7-9(11)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
InChIKey
GZWOLWYFQBJQDN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)C)c1ccccc1
Isomeric Smiles
N(c1ccccc1)(CC(=O)O)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.3653564
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0726192
LogD (pH = 7.4)
-3.3633702
Log P
0.048044372
Molar Refractivity
53.7225
Polarizability
21.761597
Polar Surface Area
74.68
Rotatable Bonds
3
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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