Molecule

ID:58730

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂S
Molecular Mass
181.21168
Exact Mass
181.01974947
Charge
0
InChI
InChI=1S/C8H7NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)
InChIKey
ZZUZYEMRHCMVTB-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)C#Cc1ccccc1
Isomeric Smiles
c1cccc(c1)C#CS(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.702303
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0943747
LogD (pH = 7.4)
1.0923963
Log P
1.0944
Molar Refractivity
42.1889
Polarizability
18.226824
Polar Surface Area
60.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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