Molecule

ID:101472

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄F₃N₃O
Molecular Mass
285.2649696
Exact Mass
285.10889674
Charge
0
InChI
InChI=1S/C13H14F3N3O/c1-17-8-10-11(13(14,15)16)18-19(2)12(10)20-9-6-4-3-5-7-9/h3-7,17H,8H2,1-2H3
InChIKey
AJQKRVBDVZVOBK-UHFFFAOYSA-N
Canonic Smiles
CNCc1c(Oc2ccccc2)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Oc1ccccc1)CNC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.017310167
LogD (pH = 7.4)
1.6438042
Log P
2.8127317
Molar Refractivity
79.3052
Polarizability
25.545454
Polar Surface Area
39.08
Rotatable Bonds
5
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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