Molecule

ID:65692

General Information
Structure
Molecular Formula
C₁₃H₁₄F₃N₃O₂
Molecular Mass
301.2643696
Exact Mass
301.10381136
Charge
0
InChI
InChI=1S/C13H14F3N3O2/c1-12(2,3)21-11(20)19-9-7-4-5-17-10(7)18-6-8(9)13(14,15)16/h4-6H,1-3H3,(H2,17,18,19,20)
InChIKey
SKUUJLGZZDOUBE-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1c2cc[nH]c2ncc1C(F)(F)F
Isomeric Smiles
c1(cnc2c(c1NC(=O)OC(C)(C)C)cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.01053
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0087543
LogD (pH = 7.4)
3.0105736
Log P
3.010607
Molar Refractivity
71.2061
Polarizability
26.263092
Polar Surface Area
67.01
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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