Molecule

ID:25009

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆F₃N₃
Molecular Mass
259.2707496
Exact Mass
259.12963219
Charge
0
InChI
InChI=1S/C12H16F3N3/c1-17-4-6-18(7-5-17)11-3-2-9(8-10(11)16)12(13,14)15/h2-3,8H,4-7,16H2,1H3
InChIKey
COSZABZQSFPDEA-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1N)C(F)(F)F
Isomeric Smiles
C(c1cc(c(N2CCN(CC2)C)cc1)N)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.22766426
LogD (pH = 7.4)
1.4847664
Log P
1.9773318
Molar Refractivity
67.2108
Polarizability
23.683475
Polar Surface Area
32.5
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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