Molecule

ID:112043

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃S
Molecular Mass
173.18968
Exact Mass
173.01466409
Charge
0
InChI
InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)
InChIKey
BEHLMOQXOSLGHN-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)Nc1ccccc1
Isomeric Smiles
OS(=O)(=O)Nc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.91
LogD (pH = 5.5)
-1.91
Log P
0.47
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-1.21
Polar Surface Area
66.40
Polarizability
15.58
Molar Refractivity
39.98
LOG S
-1.12
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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