Molecule

ID:34394

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃S
Molecular Mass
253.3174
Exact Mass
253.07726435
Charge
0
InChI
InChI=1S/C12H15NO3S/c1-10-4-6-11(7-5-10)17(14,15)16-9-12(2,3)8-13/h4-7H,9H2,1-3H3
InChIKey
IBJJIYVWUTVKGM-UHFFFAOYSA-N
Canonic Smiles
N#CC(COS(=O)(=O)c1ccc(cc1)C)(C)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)OCC(C#N)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9174802
LogD (pH = 7.4)
2.9174802
Log P
2.9174802
Molar Refractivity
65.0428
Polarizability
25.988821
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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