Molecule

ID:7078

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₄O₂
Molecular Mass
222.1363528
Exact Mass
222.03039231
Charge
0
InChI
InChI=1S/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChIKey
BMUFUJMVNODTAD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1C(F)(F)F)F
Isomeric Smiles
c1c(cc(c(c1)CC(=O)O)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
3.2876525
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.43697813
LogD (pH = 7.4)
-0.79714227
Log P
2.6315446
Molar Refractivity
43.5557
Polarizability
15.755258
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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