Molecule

ID:53837

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆F₃N₃O₃
Molecular Mass
319.2796496
Exact Mass
319.11437605
Charge
0
InChI
InChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(20)19-18-10(17)8-4-6-9(7-5-8)21-13(14,15)16/h4-7H,1-3H3,(H2,17,18)(H,19,20)
InChIKey
UXPUVEIMTUSMPK-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/c1ccc(cc1)OC(F)(F)F)\N
Isomeric Smiles
c1c(ccc(c1)/C(=N/NC(=O)OC(C)(C)C)/N)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
8.897129
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4020143
LogD (pH = 7.4)
3.3963625
Log P
3.4086273
Molar Refractivity
68.681
Polarizability
27.123518
Polar Surface Area
85.94
Rotatable Bonds
6
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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