Molecule

ID:22257

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChIKey
XJEVFFNOMKXBLU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
Nc1ccc(cc1)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.761042
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.015468165
LogD (pH = 7.4)
-0.015372812
Log P
-0.0153715955
Molar Refractivity
44.762
Polarizability
17.459888
Polar Surface Area
60.16
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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