Molecule

ID:47408

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)10-3-4-11(17-7-10)18-8-9-2-1-5-16-6-9;/h3-4,7,9,16H,1-2,5-6,8H2;1H
InChIKey
NDRGCLZKJSULJB-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(nc1)OCC1CCCNC1)(F)F.Cl
Isomeric Smiles
C(c1cnc(OCC2CNCCC2)cc1)(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0058355
LogD (pH = 7.4)
-0.34814283
Log P
2.2161238
Molar Refractivity
61.5271
Polarizability
23.084879
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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