Molecule

ID:100746

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄F₃N₃
Molecular Mass
245.2441696
Exact Mass
245.11398212
Charge
0
InChI
InChI=1S/C11H14F3N3/c12-11(13,14)9-3-1-5-16-10(9)17-7-2-4-15-6-8-17/h1,3,5,15H,2,4,6-8H2
InChIKey
BMKFDQXBPCCAFY-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccnc1N1CCNCCC1)(F)F
Isomeric Smiles
N1(c2ncccc2C(F)(F)F)CCNCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3258852
LogD (pH = 7.4)
-0.25645202
Log P
1.8599546
Molar Refractivity
60.2377
Polarizability
21.692158
Polar Surface Area
28.16
Rotatable Bonds
2
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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