Molecule
ID:101628
General Information
Molecular Formula
C₈H₉NO₂S
Molecular Mass
183.22756
Exact Mass
183.03539953
Charge
0
InChI
InChI=1S/C8H9NO2S/c9-8-2-1-6-4-12(10,11)5-7(6)3-8/h1-3H,4-5,9H2
InChIKey
HFUIQDXPKOCDLV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CS(=O)(=O)C2
Isomeric Smiles
S1(=O)(=O)Cc2c(C1)ccc(c2)N
Calculated Properties
JChem
Acid pKa
19.206661
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.35988423
LogD (pH = 7.4)
-0.34994704
Log P
-0.34981886
Molar Refractivity
48.2346
Polarizability
18.604132
Polar Surface Area
60.16
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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