Molecule

ID:19137

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₂S
Molecular Mass
182.19974
Exact Mass
182.01499844
Charge
0
InChI
InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)
InChIKey
UZECCNDOASGYNH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
NS(=O)(=O)c1ccc(cc1)C#N
Calculated Properties
JChem
Acid pKa
10.041713
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4353617
LogD (pH = 7.4)
0.4344959
Log P
0.43537277
Molar Refractivity
43.9375
Polarizability
17.477451
Polar Surface Area
83.95
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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