Molecule

ID:93111

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClF₃O₂
Molecular Mass
226.5802496
Exact Mass
226.00084177
Charge
0
InChI
InChI=1S/C8H6ClF3O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3,13H,4H2
InChIKey
KPYSDIQXFHKDPU-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)Cl)OC(F)(F)F
Isomeric Smiles
Clc1c(ccc(c1)CO)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
14.883578
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2410524
LogD (pH = 7.4)
3.2410524
Log P
3.2410524
Molar Refractivity
40.749
Polarizability
16.811962
Polar Surface Area
29.46
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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