Molecule

ID:93895

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₄O₃
Molecular Mass
238.1357528
Exact Mass
238.02530693
Charge
0
InChI
InChI=1S/C9H6F4O3/c10-7-2-1-6(16-9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
PYCWSPHSXHTRQT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(ccc1F)OC(F)(F)F
Isomeric Smiles
Fc1ccc(cc1CC(=O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.2039254
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.91120267
LogD (pH = 7.4)
-0.2599423
Log P
3.1848075
Molar Refractivity
40.6523
Polarizability
16.568913
Polar Surface Area
46.53
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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