Molecule

ID:22059

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClF₃N₂O₂
Molecular Mass
308.6840896
Exact Mass
308.05393997
Charge
0
InChI
InChI=1S/C12H12ClF3N2O2/c13-9-5-8(12(14,15)16)6-17-10(9)18-3-1-7(2-4-18)11(19)20/h5-7H,1-4H2,(H,19,20)
InChIKey
GBLCZMUANRHJIZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.89767
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1606842
LogD (pH = 7.4)
-0.3121995
Log P
2.3787212
Molar Refractivity
67.8036
Polarizability
24.718716
Polar Surface Area
53.43
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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