Molecule

ID:117687

General Information
Structure
MolImage
Molecular Formula
C₈H₉F₃N₂O₂S
Molecular Mass
254.2294696
Exact Mass
254.0336832
Charge
0
InChI
InChI=1S/C8H9F3N2O2S/c9-8(10,11)5-13-16(14,15)7-3-1-6(12)2-4-7/h1-4,13H,5,12H2
InChIKey
CSMJYCQMIGKRQO-UHFFFAOYSA-N
Canonic Smiles
FC(CNS(=O)(=O)c1ccc(cc1)N)(F)F
Isomeric Smiles
S(=O)(=O)(NCC(F)(F)F)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
9.409311
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9289255
LogD (pH = 7.4)
0.92537534
Log P
0.9291229
Molar Refractivity
53.2631
Polarizability
19.984482
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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