Molecule

ID:90019

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄S
Molecular Mass
229.25294
Exact Mass
229.04087884
Charge
0
InChI
InChI=1S/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
InChIKey
DBOUFTHAEAVMJC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1CS(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(Cc1ccccc1C(=O)OC)N
Calculated Properties
JChem
Acid pKa
10.457561
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.34488553
LogD (pH = 7.4)
0.34455293
Log P
0.3448898
Molar Refractivity
54.8286
Polarizability
21.975746
Polar Surface Area
86.46
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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