Molecule

ID:44491

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄S
Molecular Mass
229.25294
Exact Mass
229.04087884
Charge
0
InChI
InChI=1S/C9H11NO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
ZYUAOEFMKIYOPZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)S(=O)(=O)N(C)C
Isomeric Smiles
S(=O)(=O)(c1cc(C(=O)O)ccc1)N(C)C
Calculated Properties
JChem
Acid pKa
3.7446547
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.071451
LogD (pH = 7.4)
-2.6027162
Log P
0.6842116
Molar Refractivity
55.2655
Polarizability
21.70448
Polar Surface Area
74.68
Rotatable Bonds
2
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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