Molecule

ID:100461

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄F₃N₃O
Molecular Mass
261.2435696
Exact Mass
261.10889674
Charge
0
InChI
InChI=1S/C11H14F3N3O/c12-11(13,14)9-1-4-15-10(16-9)17-5-2-8(7-18)3-6-17/h1,4,8,18H,2-3,5-7H2
InChIKey
MUGMOWSJXRECDC-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)c1nccc(n1)C(F)(F)F
Isomeric Smiles
n1c(nc(cc1)C(F)(F)F)N1CCC(CC1)CO
Calculated Properties
JChem
Acid pKa
15.467147
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8784194
LogD (pH = 7.4)
1.8789182
Log P
1.8789245
Molar Refractivity
61.2409
Polarizability
21.890621
Polar Surface Area
49.25
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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