Molecule

ID:19155

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄S
Molecular Mass
217.24224
Exact Mass
217.04087884
Charge
0
InChI
InChI=1S/C8H11NO4S/c1-12-6-3-4-8(14(9,10)11)7(5-6)13-2/h3-5H,1-2H3,(H2,9,10,11)
InChIKey
MGHCDRVTMABICG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1S(=O)(=O)N
Isomeric Smiles
c1(c(cc(cc1)OC)OC)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.963463
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2639208
LogD (pH = 7.4)
0.26288432
Log P
0.26393405
Molar Refractivity
51.1423
Polarizability
20.724346
Polar Surface Area
78.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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