Molecule

ID:14295

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₆S
Molecular Mass
289.3049
Exact Mass
289.06200821
Charge
0
InChI
InChI=1S/C11H15NO6S/c1-17-8-4-5-9(10(6-8)18-2)12(7-11(13)14)19(3,15)16/h4-6H,7H2,1-3H3,(H,13,14)
InChIKey
QEFVADPJRBYYQS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1N(S(=O)(=O)C)CC(=O)O
Isomeric Smiles
c1(c(cc(cc1)OC)OC)N(CC(=O)O)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.0870836
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.6498907
LogD (pH = 7.4)
-3.730593
Log P
-0.26729816
Molar Refractivity
66.6489
Polarizability
26.87488
Polar Surface Area
93.14
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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