Molecule

ID:100353

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃N₃
Molecular Mass
255.2389896
Exact Mass
255.09833206
Charge
0
InChI
InChI=1S/C12H12F3N3/c1-18-10(6-11(17-18)12(13,14)15)9-5-3-2-4-8(9)7-16/h2-6H,7,16H2,1H3
InChIKey
LAEYZMDFNCMFNX-UHFFFAOYSA-N
Canonic Smiles
NCc1ccccc1c1cc(nn1C)C(F)(F)F
Isomeric Smiles
n1(nc(cc1c1c(cccc1)CN)C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6426702
LogD (pH = 7.4)
0.17999417
Log P
2.3577995
Molar Refractivity
74.0502
Polarizability
24.180513
Polar Surface Area
43.84
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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