Molecule

ID:7145

General Information
Structure
Molecular Formula
C₈H₃ClF₄O₂
Molecular Mass
242.5548328
Exact Mass
241.9757699
Charge
0
InChI
InChI=1S/C8H3ClF4O2/c9-4-2-1-3(8(11,12)13)5(6(4)10)7(14)15/h1-2H,(H,14,15)
InChIKey
PCNHWBAPTNAREE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)c(Cl)ccc1C(F)(F)F
Isomeric Smiles
c1cc(c(c(c1C(F)(F)F)C(=O)O)F)Cl
Calculated Properties
JChem
Acid pKa
2.1623502
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.13320076
LogD (pH = 7.4)
-0.26562488
Log P
3.2554238
Molar Refractivity
44.3091
Polarizability
16.028236
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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