Molecule

ID:8973

General Information
Structure
MolImage
Molecular Formula
C₈H₃F₅O₂
Molecular Mass
226.100236
Exact Mass
226.00532044
Charge
0
InChI
InChI=1S/C8H3F5O2/c9-5-3(7(14)15)1-2-4(6(5)10)8(11,12)13/h1-2H,(H,14,15)
InChIKey
URRNELYPUJPPFT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1F)F)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1F)F)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.961838
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.29685336
LogD (pH = 7.4)
-0.684869
Log P
2.794081
Molar Refractivity
39.7207
Polarizability
13.977107
Polar Surface Area
37.3
Rotatable Bonds
2
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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