Molecule

ID:19786

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₃NO₂
Molecular Mass
297.2723696
Exact Mass
297.09766335
Charge
0
InChI
InChI=1S/C15H14F3NO2/c1-2-20-11-4-3-5-12(9-11)21-14-7-6-10(8-13(14)19)15(16,17)18/h3-9H,2,19H2,1H3
InChIKey
ZCIOLFFPIVOLIN-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)Oc1ccc(cc1N)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2cc(OCC)ccc2)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.850252
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7214146
LogD (pH = 7.4)
3.72159
Log P
3.7215922
Molar Refractivity
74.1847
Polarizability
27.215929
Polar Surface Area
44.48
Rotatable Bonds
5
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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