Molecule

ID:40558

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃N₂O₂
Molecular Mass
286.2497296
Exact Mass
286.09291233
Charge
0
InChI
InChI=1S/C13H13F3N2O2/c1-8-3-5-9(6-4-8)20-12-10(7-19)11(13(14,15)16)17-18(12)2/h3-6,19H,7H2,1-2H3
InChIKey
NUYMWXXBSBICJO-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Oc2ccc(cc2)C)n(nc1C(F)(F)F)C
Isomeric Smiles
n1n(c(c(c1C(F)(F)F)CO)Oc1ccc(cc1)C)C
Calculated Properties
JChem
Acid pKa
13.9096985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.000454
LogD (pH = 7.4)
3.0004544
Log P
3.0004544
Molar Refractivity
77.9143
Polarizability
24.651728
Polar Surface Area
47.28
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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