Molecule

ID:95123

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClF₃O₃
Molecular Mass
240.5637696
Exact Mass
239.98010633
Charge
0
InChI
InChI=1S/C8H4ClF3O3/c9-5-1-4(7(13)14)2-6(3-5)15-8(10,11)12/h1-3H,(H,13,14)
InChIKey
KVXQRRFQLRUCKN-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cc(c1)C(=O)O)OC(F)(F)F
Isomeric Smiles
OC(=O)c1cc(cc(c1)OC(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
3.63406
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8034949
LogD (pH = 7.4)
0.33513656
Log P
3.6659849
Molar Refractivity
41.1893
Polarizability
16.858522
Polar Surface Area
46.53
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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