Molecule

ID:7316

General Information
Structure
Molecular Formula
C₈H₄ClF₃O₂
Molecular Mass
224.5643696
Exact Mass
223.98519171
Charge
0
InChI
InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
AXOAWWUSRZCGKS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Cl)C(F)(F)F
Isomeric Smiles
c1cc(c(c(c1)C(=O)O)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.9548573
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.60918456
LogD (pH = 7.4)
-0.36698925
Log P
3.112722
Molar Refractivity
44.0927
Polarizability
16.071539
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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