Molecule

ID:40576

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₂S
Molecular Mass
257.30764
Exact Mass
257.0510496
Charge
0
InChI
InChI=1S/C14H11NO2S/c1-2-12-8-10-13(11-9-12)15-18(16,17)14-6-4-3-5-7-14/h1,3-11,15H
InChIKey
VVWSLOVTMNCKFR-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ccc(cc1)NS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(Nc1ccc(C#C)cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.968829
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6104417
LogD (pH = 7.4)
2.5211484
Log P
2.6117463
Molar Refractivity
68.0625
Polarizability
27.758528
Polar Surface Area
46.17
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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