Molecule

ID:17496

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₅S
Molecular Mass
231.22576
Exact Mass
231.02014339
Charge
0
InChI
InChI=1S/C8H9NO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13)
InChIKey
CKCJWLSXMXMIQO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)N)C(=O)O
Isomeric Smiles
c1(c(ccc(c1)C(=O)O)OC)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
4.0587
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3740445
LogD (pH = 7.4)
-3.047036
Log P
0.07918823
Molar Refractivity
51.9353
Polarizability
20.63044
Polar Surface Area
106.69
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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