Molecule

ID:99004

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆ClF₃O₃
Molecular Mass
290.6224496
Exact Mass
289.99575639
Charge
0
InChI
InChI=1S/C12H6ClF3O3/c13-7-3-1-2-6(4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
InChIKey
BGEHYUUZQNQUMV-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1cc(c(o1)C(F)(F)F)C(=O)O
Isomeric Smiles
o1c(cc(c1C(F)(F)F)C(=O)O)c1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
4.1795726
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4021583
LogD (pH = 7.4)
0.6929439
Log P
3.740195
Molar Refractivity
61.4973
Polarizability
23.62383
Polar Surface Area
50.44
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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