Molecule

ID:35042

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄S₂
Molecular Mass
297.35004
Exact Mass
297.01294984
Charge
0
InChI
InChI=1S/C12H11NO4S2/c14-12(15)11(9-5-2-1-3-6-9)13-19(16,17)10-7-4-8-18-10/h1-8,11,13H,(H,14,15)
InChIKey
MQRAXDIFYJBZCA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)NS(=O)(=O)c1cccs1
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1sccc1
Calculated Properties
Provided by Enamine
CLogP
2.09
H Donor
2
Polar Surface Area
83.47
Rotatable Bonds
4
JChem
Log P
2.16
LogD (pH = 7.4)
-1.25
LogD (pH = 5.5)
0.08
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Polar Surface Area
83.47
Molar Refractivity
69
Polarizability
28.04
Acid pKa
3.40
Lipinski's Rule of Five
true
LOG S
-3.73
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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