Molecule

ID:98331

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆F₆O₃
Molecular Mass
324.1753592
Exact Mass
324.02211337
Charge
0
InChI
InChI=1S/C13H6F6O3/c14-12(15,16)7-3-1-6(2-4-7)9-5-8(11(20)21)10(22-9)13(17,18)19/h1-5H,(H,20,21)
InChIKey
UMUWHXLZKPSRLI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(oc1C(F)(F)F)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
o1c(cc(c1C(F)(F)F)C(=O)O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.17967
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.676054
LogD (pH = 7.4)
0.9668128
Log P
4.013999
Molar Refractivity
62.6662
Polarizability
23.184761
Polar Surface Area
50.44
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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