Molecule

ID:56264

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆ClF₃O₄
Molecular Mass
306.6218496
Exact Mass
305.99067101
Charge
0
InChI
InChI=1S/C12H6ClF3O4/c13-10-6(12(14,15)16)2-1-3-7(10)19-9-5-4-8(20-9)11(17)18/h1-5H,(H,17,18)
InChIKey
JGBBEDOGDOMTJG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Oc1cccc(c1Cl)C(F)(F)F
Isomeric Smiles
c1(C(F)(F)F)c(c(Oc2oc(C(=O)O)cc2)ccc1)Cl
Calculated Properties
JChem
Acid pKa
3.1352453
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4246695
LogD (pH = 7.4)
0.30639088
Log P
3.7625468
Molar Refractivity
61.9777
Polarizability
23.29781
Polar Surface Area
59.67
Rotatable Bonds
4
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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