Molecule

ID:100647

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃F₃N₂O₂
Molecular Mass
262.2283296
Exact Mass
262.09291233
Charge
0
InChI
InChI=1S/C11H13F3N2O2/c1-10(2,3)15-8-5-4-7(11(12,13)14)6-9(8)16(17)18/h4-6,15H,1-3H3
InChIKey
IHUIQBGSIOYQJP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1NC(C)(C)C)C(F)(F)F
Isomeric Smiles
N(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.601788
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9678164
LogD (pH = 7.4)
3.967816
Log P
3.9678164
Molar Refractivity
63.3558
Polarizability
21.950916
Polar Surface Area
57.85
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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