Molecule

ID:109293

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃S
Molecular Mass
173.18968
Exact Mass
173.01466409
Charge
0
InChI
InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
InChIKey
ZMCHBSMFKQYNKA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1S(=O)(=O)O
Isomeric Smiles
Nc1ccccc1S(=O)(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.05
LogD (pH = 5.5)
-2.01
Log P
0.10
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
-3.72
Polar Surface Area
80.39
Polarizability
15.51
Molar Refractivity
41.38
LOG S
-0.94
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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