Molecule

ID:7091

General Information
Structure
Molecular Formula
C₈H₄ClF₃O₂
Molecular Mass
224.5643696
Exact Mass
223.98519171
Charge
0
InChI
InChI=1S/C8H4ClF3O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey
FWLFUSUVWNEKRN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)O)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
2.938845
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5947464
LogD (pH = 7.4)
-0.36869428
Log P
3.112722
Molar Refractivity
44.0927
Polarizability
16.044668
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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