Molecule

ID:43572

General Information
Structure
Molecular Formula
C₁₂H₁₈N₂O₄S
Molecular Mass
286.34732
Exact Mass
286.09872807
Charge
0
InChI
InChI=1S/C12H18N2O4S/c1-12(2,3)18-11(15)14-19(16,17)13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15)
InChIKey
LQYHTXUYYNNFPZ-UHFFFAOYSA-N
Canonic Smiles
O=C(NS(=O)(=O)NCc1ccccc1)OC(C)(C)C
Isomeric Smiles
S(=O)(=O)(NC(=O)OC(C)(C)C)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
2.8391466
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6830488
LogD (pH = 7.4)
0.6758104
Log P
1.6187043
Molar Refractivity
71.346
Polarizability
29.020645
Polar Surface Area
84.5
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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