Molecule

ID:47675

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈F₃N₃O
Molecular Mass
289.2967296
Exact Mass
289.14019687
Charge
0
InChI
InChI=1S/C13H18F3N3O/c14-13(15,16)10-1-2-12(11(17)9-10)19-5-3-18(4-6-19)7-8-20/h1-2,9,20H,3-8,17H2
InChIKey
VSSSBYVDJBODTK-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1N)C(F)(F)F
Isomeric Smiles
C(c1cc(c(N2CCN(CC2)CCO)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.76421356
LogD (pH = 7.4)
0.8973689
Log P
1.2872298
Molar Refractivity
73.5031
Polarizability
26.192675
Polar Surface Area
52.73
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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