Molecule

ID:98799

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃NO₂S
Molecular Mass
239.2148296
Exact Mass
239.02278416
Charge
0
InChI
InChI=1S/C8H8F3NO2S/c1-15(13,14)7-3-2-5(12)4-6(7)8(9,10)11/h2-4H,12H2,1H3
InChIKey
MDHRVGGGCCSPMR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(F)(F)F)S(=O)(=O)C
Isomeric Smiles
Nc1cc(c(cc1)S(=O)(=O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.679213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8624614
LogD (pH = 7.4)
0.8624767
Log P
0.8624769
Molar Refractivity
50.7357
Polarizability
18.795462
Polar Surface Area
60.16
Rotatable Bonds
2
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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