Molecule

ID:51938

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₂O₂S
Molecular Mass
226.1763096
Exact Mass
226.00238307
Charge
0
InChI
InChI=1S/C6H5F3N2O2S/c7-6(8,9)4-1-2-11-5(3-4)14(10,12)13/h1-3H,(H2,10,12,13)
InChIKey
ZZICHEFVTIEEDG-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccnc(c1)S(=O)(=O)N)(F)F
Isomeric Smiles
c1(cc(ccn1)C(F)(F)F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.744426
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.83369106
LogD (pH = 7.4)
0.816927
Log P
0.83391017
Molar Refractivity
42.3462
Polarizability
16.264158
Polar Surface Area
73.05
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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