Molecule

ID:100475

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇Cl₃F₆O₃
Molecular Mass
419.5315992
Exact Mass
417.93649644
Charge
0
InChI
InChI=1S/C12H7Cl3F6O3/c13-12(14,15)9(22)7-3-6(23-4-10(16,17)18)1-2-8(7)24-5-11(19,20)21/h1-3H,4-5H2
InChIKey
WLQMFVQUWGTSSW-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
Isomeric Smiles
O(c1ccc(cc1C(=O)C(Cl)(Cl)Cl)OCC(F)(F)F)CC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.557436
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.878132
LogD (pH = 7.4)
4.878132
Log P
4.878132
Molar Refractivity
75.802
Polarizability
27.984152
Polar Surface Area
35.53
Rotatable Bonds
8
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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