Molecule

ID:19775

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₃NO₂
Molecular Mass
297.2723696
Exact Mass
297.09766335
Charge
0
InChI
InChI=1S/C15H14F3NO2/c1-9-3-5-13(14(7-9)20-2)21-12-6-4-10(8-11(12)19)15(16,17)18/h3-8H,19H2,1-2H3
InChIKey
SUUNADRDMZQJBC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)ccc1Oc1ccc(cc1N)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2c(cc(cc2)C)OC)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.806852
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8780367
LogD (pH = 7.4)
3.8782036
Log P
3.8782055
Molar Refractivity
74.4773
Polarizability
27.145676
Polar Surface Area
44.48
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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