Molecule

ID:22208

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁FN₂O₂S
Molecular Mass
218.2485432
Exact Mass
218.05252682
Charge
0
InChI
InChI=1S/C8H11FN2O2S/c1-2-14(12,13)6-3-4-8(11-10)7(9)5-6/h3-5,11H,2,10H2,1H3
InChIKey
IBZITQDDEGYTAT-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1F)S(=O)(=O)CC
Isomeric Smiles
c1c(ccc(c1F)NN)S(=O)(=O)CC
Calculated Properties
JChem
Acid pKa
14.273408
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.83050287
LogD (pH = 7.4)
0.85612357
Log P
0.8568961
Molar Refractivity
54.6503
Polarizability
20.46546
Polar Surface Area
72.19
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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