Molecule

ID:9516

General Information
Structure
Molecular Formula
C₁₀H₆F₆O₂
Molecular Mass
272.1438592
Exact Mass
272.02719875
Charge
0
InChI
InChI=1S/C10H6F6O2/c11-9(12,13)6-2-1-5(3-8(17)18)7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
InChIKey
BCHGLBXVODTIEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)CC(=O)O)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.042482
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.94298387
LogD (pH = 7.4)
-0.10263575
Log P
3.366691
Molar Refractivity
49.313
Polarizability
17.5235
Polar Surface Area
37.3
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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