Molecule

ID:27189

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁F₃N₂O₂
Molecular Mass
248.2017496
Exact Mass
248.07726226
Charge
0
InChI
InChI=1S/C10H11F3N2O2/c1-6(9(16)15-14)17-8-4-2-3-7(5-8)10(11,12)13/h2-6H,14H2,1H3,(H,15,16)
InChIKey
GIIYFSONVGCEJW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Oc1cccc(c1)C(F)(F)F)C
Isomeric Smiles
C(c1cc(OC(C(=O)NN)C)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
10.745506
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6353365
LogD (pH = 7.4)
1.6361746
Log P
1.6367522
Molar Refractivity
55.3797
Polarizability
20.431877
Polar Surface Area
64.35
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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