Molecule

ID:100267

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄F₃N₃
Molecular Mass
269.2655696
Exact Mass
269.11398212
Charge
0
InChI
InChI=1S/C13H14F3N3/c1-17-8-9-5-3-4-6-10(9)11-7-12(13(14,15)16)18-19(11)2/h3-7,17H,8H2,1-2H3
InChIKey
OTPQTKMWNNGSEX-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccccc1c1cc(nn1C)C(F)(F)F
Isomeric Smiles
N(C)Cc1c(cccc1)c1cc(nn1C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.42486942
LogD (pH = 7.4)
0.32914463
Log P
2.79038
Molar Refractivity
78.8248
Polarizability
26.006748
Polar Surface Area
29.85
Rotatable Bonds
4
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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