Molecule

ID:53838

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈F₃N₃O₃
Molecular Mass
333.3062296
Exact Mass
333.13002611
Charge
0
InChI
InChI=1S/C14H18F3N3O3/c1-13(2,3)23-12(21)20-19-11(18)8-22-10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3,(H2,18,19)(H,20,21)
InChIKey
RAPRHJTZXFDRGF-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/COc1cccc(c1)C(F)(F)F)\N
Isomeric Smiles
N(=C(\COc1cccc(c1)C(F)(F)F)/N)/NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.913645
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5179012
LogD (pH = 7.4)
2.5064979
Log P
2.5180933
Molar Refractivity
76.876
Polarizability
28.922388
Polar Surface Area
85.94
Rotatable Bonds
7
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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