Molecule

ID:93137

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₂S
Molecular Mass
204.1938464
Exact Mass
204.00565687
Charge
0
InChI
InChI=1S/C8H6F2O2S/c9-8(10)13-6-4-2-1-3-5(6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
JJFFRJTXRATUEE-UHFFFAOYSA-N
Canonic Smiles
FC(Sc1ccccc1C(=O)O)F
Isomeric Smiles
OC(=O)c1c(cccc1)SC(F)F
Calculated Properties
JChem
Acid pKa
3.2511702
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0895103
LogD (pH = 7.4)
-0.11739441
Log P
3.3185997
Molar Refractivity
46.2509
Polarizability
17.158573
Polar Surface Area
37.3
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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