Molecule
ID:100100
General Information
Molecular Formula
C₈H₄ClF₃O₂
Molecular Mass
224.5643696
Exact Mass
223.98519171
Charge
0
InChI
InChI=1S/C8H4ClF3O2/c9-4-2-5(10)3(1-6(13)14)7(11)8(4)12/h2H,1H2,(H,13,14)
InChIKey
OGPKNNUSIDOHPK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)cc(c(c1F)F)Cl
Isomeric Smiles
OC(=O)Cc1c(c(c(cc1F)Cl)F)F
Calculated Properties
JChem
Acid pKa
2.5358584
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.21695876
LogD (pH = 7.4)
-0.866684
Log P
2.6431446
Molar Refractivity
42.8196
Polarizability
16.014278
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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