Molecule

ID:42554

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₂F₃N₃O
Molecular Mass
342.1443896
Exact Mass
341.03095204
Charge
0
InChI
InChI=1S/C12H12Cl2F3N3O/c13-6-10(21)19-1-3-20(4-2-19)11-9(14)5-8(7-18-11)12(15,16)17/h5,7H,1-4,6H2
InChIKey
KLIHROVAEIKGPP-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(ncc(cc1Cl)C(F)(F)F)N1CCN(C(=O)CCl)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5469482
LogD (pH = 7.4)
2.5512702
Log P
2.5513256
Molar Refractivity
74.4962
Polarizability
27.281801
Polar Surface Area
36.44
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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