Molecule

ID:97599

General Information
Structure
Molecular Formula
C₆H₅F₅N₂O₂S
Molecular Mass
264.173116
Exact Mass
263.99918951
Charge
0
InChI
InChI=1S/C6H5F5N2O2S/c7-16(8,9,10,11)4-1-2-5(12)6(3-4)13(14)15/h1-3H,12H2
InChIKey
TWGHNGNESYMJOQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(cc1)N)[N+](=O)[O-])(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
12.4704895
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7496
LogD (pH = 7.4)
3.7495964
Log P
3.7496
Molar Refractivity
50.7617
Polarizability
17.374432
Polar Surface Area
71.84
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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