Molecule

ID:19754

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅F₃N₂O
Molecular Mass
296.2876096
Exact Mass
296.11364777
Charge
0
InChI
InChI=1S/C15H15F3N2O/c1-20(2)11-4-3-5-12(9-11)21-14-7-6-10(8-13(14)19)15(16,17)18/h3-9H,19H2,1-2H3
InChIKey
LLBGPSCSZOWNNH-UHFFFAOYSA-N
Canonic Smiles
CN(c1cccc(c1)Oc1ccc(cc1N)C(F)(F)F)C
Isomeric Smiles
C(c1cc(c(Oc2cc(N(C)C)ccc2)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.852583
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.623251
LogD (pH = 7.4)
3.6304073
Log P
3.6304994
Molar Refractivity
77.4015
Polarizability
27.64644
Polar Surface Area
38.49
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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