Molecule

ID:117752

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆F₃N₃
Molecular Mass
259.2707496
Exact Mass
259.12963219
Charge
0
InChI
InChI=1S/C12H16F3N3/c13-12(14,15)9-17-5-7-18(8-6-17)11-3-1-10(16)2-4-11/h1-4H,5-9,16H2
InChIKey
USTSWOLARJXUFU-UHFFFAOYSA-N
Canonic Smiles
FC(CN1CCN(CC1)c1ccc(cc1)N)(F)F
Isomeric Smiles
N1(c2ccc(N)cc2)CCN(CC(F)(F)F)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4829152
LogD (pH = 7.4)
2.0397313
Log P
2.0545795
Molar Refractivity
66.6872
Polarizability
23.697943
Polar Surface Area
32.5
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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