Molecule

ID:76812

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
InChIKey
MLTGAVXHWSDGIS-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)CC)N
Calculated Properties
JChem
Acid pKa
10.437491
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5372622
LogD (pH = 7.4)
1.5369139
Log P
1.5372666
Molar Refractivity
47.8581
Polarizability
19.21464
Polar Surface Area
60.16
Rotatable Bonds
2
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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