Molecule

ID:94672

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₃N₂O₂
Molecular Mass
274.2390296
Exact Mass
274.09291233
Charge
0
InChI
InChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-16(8-11(10)17(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKey
DPEGQJIXKNZUDJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)C1CN(CC1C(F)(F)F)Cc1ccccc1
Isomeric Smiles
N1(CC(C(C1)C(F)(F)F)[N+](=O)[O-])Cc1ccccc1
Calculated Properties
JChem
Acid pKa
1.4931153
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.6362688
LogD (pH = 7.4)
-0.60717213
Log P
-0.63859755
Molar Refractivity
62.928
Polarizability
23.45781
Polar Surface Area
49.06
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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