Molecule

ID:115646

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃S
Molecular Mass
256.32134
Exact Mass
256.08816338
Charge
0
InChI
InChI=1S/C11H16N2O3S/c12-9-10-2-1-3-11(8-10)17(14,15)13-4-6-16-7-5-13/h1-3,8H,4-7,9,12H2
InChIKey
PYSTYMQELDDEMC-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)S(=O)(=O)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)c1cc(CN)ccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.935509
LogD (pH = 7.4)
-1.5405622
Log P
-0.0661033
Molar Refractivity
65.5572
Polarizability
26.318964
Polar Surface Area
72.63
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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