Molecule

ID:39654

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂F₃N₂O₂
Molecular Mass
343.1291496
Exact Mass
342.01496762
Charge
0
InChI
InChI=1S/C12H11Cl2F3N2O2/c1-21-11(20)9-3-7(13)5-19(9)10-8(14)2-6(4-18-10)12(15,16)17/h2,4,7,9H,3,5H2,1H3
InChIKey
PPEKBMWOZHUDPV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CC(CN1c1ncc(cc1Cl)C(F)(F)F)Cl
Isomeric Smiles
N1(c2ncc(cc2Cl)C(F)(F)F)C(C(=O)OC)CC(C1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3884878
LogD (pH = 7.4)
3.3884933
Log P
3.3884933
Molar Refractivity
71.9306
Polarizability
26.892826
Polar Surface Area
42.43
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
No Data Available
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Molecule Details
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References
Bioactivity
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