Molecule

ID:93128

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₃O₃
Molecular Mass
256.1773896
Exact Mass
256.03472874
Charge
0
InChI
InChI=1S/C12H7F3O3/c13-12(14,15)10-8(11(16)17)6-9(18-10)7-4-2-1-3-5-7/h1-6H,(H,16,17)
InChIKey
IEFJRMAEBBJXSY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(oc1C(F)(F)F)c1ccccc1
Isomeric Smiles
o1c(cc(c1C(F)(F)F)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.1796737
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7982094
LogD (pH = 7.4)
0.088967025
Log P
3.1361504
Molar Refractivity
56.6925
Polarizability
21.641909
Polar Surface Area
50.44
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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