Molecule

ID:29678

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄S
Molecular Mass
239.24776
Exact Mass
239.02522877
Charge
0
InChI
InChI=1S/C10H9NO4S/c1-16(14,15)7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey
OMDMAZNVKWBUDD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)ccc(c2)S(=O)(=O)C
Isomeric Smiles
[nH]1c(cc2c1ccc(c2)S(=O)(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.595518
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4097797
LogD (pH = 7.4)
-2.854674
Log P
0.48990038
Molar Refractivity
58.2818
Polarizability
23.874376
Polar Surface Area
87.23
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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