Molecule

ID:101643

General Information
Structure
Molecular Formula
C₇H₄F₃NO₂S
Molecular Mass
223.1723696
Exact Mass
222.99148403
Charge
0
InChI
InChI=1S/C7H4F3NO2S/c8-7(9,10)5(13)3-4(12)6-11-1-2-14-6/h1-2H,3H2
InChIKey
RABBUDYHJFHMOA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)CC(=O)c1nccs1
Isomeric Smiles
C(C(=O)CC(=O)c1nccs1)(F)(F)F
Calculated Properties
JChem
Acid pKa
6.3723726
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8667767
LogD (pH = 7.4)
0.8578519
Log P
1.9214137
Molar Refractivity
42.0518
Polarizability
15.446246
Polar Surface Area
47.03
Rotatable Bonds
4
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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