Molecule

ID:113304

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
InChIKey
STZQAGJQPZCAED-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)S(=O)(=O)N)C
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)C)C)N
Calculated Properties
JChem
Acid pKa
10.471782
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6061152
LogD (pH = 7.4)
1.6057934
Log P
1.6061194
Molar Refractivity
48.2983
Polarizability
19.141497
Polar Surface Area
60.16
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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