Molecule

ID:47409

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClF₃N₂O
Molecular Mass
296.7164496
Exact Mass
296.09032548
Charge
0
InChI
InChI=1S/C12H15F3N2O.ClH/c13-12(14,15)10-1-2-11(17-7-10)18-8-9-3-5-16-6-4-9;/h1-2,7,9,16H,3-6,8H2;1H
InChIKey
RECAOWKOMLLOBM-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(nc1)OCC1CCNCC1)(F)F.Cl
Isomeric Smiles
C(c1cnc(OCC2CCNCC2)cc1)(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.056928
LogD (pH = 7.4)
-0.5960835
Log P
2.174567
Molar Refractivity
61.6259
Polarizability
23.08488
Polar Surface Area
34.15
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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