Molecule

ID:44379

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₄N₂O₆S
Molecular Mass
336.40446
Exact Mass
336.1355075
Charge
0
InChI
InChI=1S/C13H24N2O6S/c1-5-20-11(16)10-6-8-15(9-7-10)22(18,19)14-12(17)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)
InChIKey
HWLHFRDIBQJGNI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)S(=O)(=O)NC(=O)OC(C)(C)C
Isomeric Smiles
S(=O)(=O)(NC(=O)OC(C)(C)C)N1CCC(C(=O)OCC)CC1
Calculated Properties
JChem
Acid pKa
2.8181787
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.24242122
LogD (pH = 7.4)
-0.24913803
Log P
0.69372
Molar Refractivity
79.5297
Polarizability
32.470013
Polar Surface Area
102.01
Rotatable Bonds
5
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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