Molecule

ID:82372

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₂S
Molecular Mass
231.27036
Exact Mass
231.03539953
Charge
0
InChI
InChI=1S/C12H9NO2S/c13-7-8-16(14,15)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,8H2
InChIKey
SVBMTLDXBDCGBQ-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)c1ccc2c(c1)cccc2
Isomeric Smiles
S(=O)(=O)(c1cc2ccccc2cc1)CC#N
Calculated Properties
JChem
Acid pKa
16.611746
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7955309
LogD (pH = 7.4)
1.7955309
Log P
1.7955309
Molar Refractivity
61.3267
Polarizability
25.494883
Polar Surface Area
57.93
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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