Molecule

ID:14472

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄S₂
Molecular Mass
311.37662
Exact Mass
311.0285999
Charge
0
InChI
InChI=1S/C13H13NO4S2/c15-13(16)11(9-10-5-2-1-3-6-10)14-20(17,18)12-7-4-8-19-12/h1-8,11,14H,9H2,(H,15,16)
InChIKey
NQNOZBXLAORQQT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NS(=O)(=O)c1cccs1)Cc1ccccc1
Isomeric Smiles
c1(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cccs1
Calculated Properties
Provided by Enamine
CLogP
2.33
H Donor
2
Polar Surface Area
83.47
Rotatable Bonds
5
JChem
Log P
2.45
LogD (pH = 7.4)
-0.90
LogD (pH = 5.5)
0.56
Rotatable Bonds
5
H Donor
2
H Acceptors
4
Polar Surface Area
83.47
Molar Refractivity
74
Polarizability
29.86
Acid pKa
3.60
Lipinski's Rule of Five
true
LOG S
-3.76
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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