Molecule

ID:44320

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉NO₆S
Molecular Mass
341.37946
Exact Mass
341.09330833
Charge
0
InChI
InChI=1S/C15H19NO6S/c1-2-22-15(19)11-6-8-16(9-7-11)23(20,21)13-5-3-4-12(10-13)14(17)18/h3-5,10-11H,2,6-9H2,1H3,(H,17,18)
InChIKey
GJUNAZIIWBRSQY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)O
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)OCC)CC1)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.744447
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.49583906
LogD (pH = 7.4)
-2.0269923
Log P
1.2600243
Molar Refractivity
83.1651
Polarizability
32.824863
Polar Surface Area
100.98
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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