Molecule

ID:17676

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄S
Molecular Mass
217.24224
Exact Mass
217.04087884
Charge
0
InChI
InChI=1S/C8H11NO4S/c1-9(14(2,11)12)5-7-3-4-8(6-10)13-7/h3-4,6H,5H2,1-2H3
InChIKey
QPAHVGJSSMSJPL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)CN(S(=O)(=O)C)C
Isomeric Smiles
c1(CN(S(=O)(=O)C)C)oc(cc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.67067415
LogD (pH = 7.4)
-0.67067415
Log P
-0.67067415
Molar Refractivity
51.3253
Polarizability
20.06158
Polar Surface Area
67.59
Rotatable Bonds
3
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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