Molecule

ID:18826

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁F₃N₂O₂
Molecular Mass
248.2017496
Exact Mass
248.07726226
Charge
0
InChI
InChI=1S/C10H11F3N2O2/c1-5(9(16)17)15-7(6-2-3-6)4-8(14-15)10(11,12)13/h4-6H,2-3H2,1H3,(H,16,17)
InChIKey
RVVYGXLNVQSKSI-UHFFFAOYSA-N
Canonic Smiles
CC(n1nc(cc1C1CC1)C(F)(F)F)C(=O)O
Isomeric Smiles
n1(nc(cc1C1CC1)C(F)(F)F)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5342991
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3758293
LogD (pH = 7.4)
-1.0300952
Log P
2.334883
Molar Refractivity
63.4847
Polarizability
19.328844
Polar Surface Area
55.12
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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