Molecule

ID:113892

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₆S
Molecular Mass
342.36752
Exact Mass
342.08855731
Charge
0
InChI
InChI=1S/C14H18N2O6S/c1-15(10-13(17)18)14(19)11-2-4-12(5-3-11)23(20,21)16-6-8-22-9-7-16/h2-5H,6-10H2,1H3,(H,17,18)
InChIKey
UFOXZFIVYHTHDZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(C(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1)C
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)c1ccc(C(=O)N(CC(=O)O)C)cc1
Calculated Properties
JChem
Acid pKa
2.70789
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.1357288
LogD (pH = 7.4)
-3.9164937
Log P
-0.415896
Molar Refractivity
82.0402
Polarizability
31.989067
Polar Surface Area
104.22
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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