Molecule

ID:33462

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃N₄O₂
Molecular Mass
300.2365496
Exact Mass
300.08341027
Charge
0
InChI
InChI=1S/C12H11F3N4O2/c13-12(14,15)8-3-1-2-7(4-8)6-17-10(20)11-18-9(5-16)19-21-11/h1-4H,5-6,16H2,(H,17,20)
InChIKey
YTVLIVRDXROOQL-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(n1)C(=O)NCc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(nc(no1)CN)C(=O)NCc1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
11.758433
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.22571985
LogD (pH = 7.4)
1.2196248
Log P
1.407956
Molar Refractivity
68.6968
Polarizability
24.448011
Polar Surface Area
94.04
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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