Molecule

ID:38068

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄F₃N₃O₃
Molecular Mass
329.2744696
Exact Mass
329.09872598
Charge
0
InChI
InChI=1S/C14H14F3N3O3/c1-2-22-13(21)8-7-18-20-11(14(15,16)17)6-9(19-12(8)20)10-4-3-5-23-10/h3-5,7,9,11,19H,2,6H2,1H3
InChIKey
DINIIDHRTPFKLV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccco1
Isomeric Smiles
c12n(C(C(F)(F)F)CC(N2)c2occc2)ncc1C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.05972
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.721091
LogD (pH = 7.4)
2.721243
Log P
2.7212448
Molar Refractivity
85.8728
Polarizability
27.126148
Polar Surface Area
69.29
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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