Molecule

ID:82373

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₃S
Molecular Mass
287.33362
Exact Mass
287.06161428
Charge
0
InChI
InChI=1S/C15H13NO3S/c1-2-19-11-15(10-16)20(17,18)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,2H2,1H3
InChIKey
DARPYRSDRJYGIF-UHFFFAOYSA-N
Canonic Smiles
CCO/C=C(/S(=O)(=O)c1ccc2c(c1)cccc2)\C#N
Isomeric Smiles
S(=O)(=O)(c1cc2ccccc2cc1)/C(=C/OCC)/C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3660047
LogD (pH = 7.4)
2.3660047
Log P
2.3660047
Molar Refractivity
77.7171
Polarizability
31.46745
Polar Surface Area
67.16
Rotatable Bonds
4
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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