Molecule

ID:95121

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂F₃N₃O
Molecular Mass
247.2169896
Exact Mass
247.09324668
Charge
0
InChI
InChI=1S/C10H12F3N3O/c11-10(12,13)8-1-4-14-9(15-8)16-5-2-7(17)3-6-16/h1,4,7,17H,2-3,5-6H2
InChIKey
QQWTYVSELDRYPM-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1nccc(n1)C(F)(F)F
Isomeric Smiles
n1c(nccc1C(F)(F)F)N1CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177564
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4178205
LogD (pH = 7.4)
1.4183174
Log P
1.4183238
Molar Refractivity
56.4229
Polarizability
20.097029
Polar Surface Area
49.25
Rotatable Bonds
2
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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