Molecule

ID:56258

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈F₃N₃O₂
Molecular Mass
281.2747296
Exact Mass
281.13511149
Charge
0
InChI
InChI=1S/C11H18F3N3O2/c1-3-16-4-6-17(7-5-16)9(18)8(2)15-10(19)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)
InChIKey
NGTYTXIHPMTNHS-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)C(=O)C(NC(=O)C(F)(F)F)C
Isomeric Smiles
N(C(C(=O)N1CCN(CC1)CC)C)C(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.3519382
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2298098
LogD (pH = 7.4)
-0.85091007
Log P
-1.0758139
Molar Refractivity
63.3656
Polarizability
23.701578
Polar Surface Area
52.65
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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