Molecule

ID:59992

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₃N₃O
Molecular Mass
283.2490896
Exact Mass
283.09324668
Charge
0
InChI
InChI=1S/C13H12F3N3O/c14-13(15,16)20-10-4-2-1-3-8(10)11-12-9(5-6-17-11)18-7-19-12/h1-4,7,11,17H,5-6H2,(H,18,19)
InChIKey
HKXJDKJXHXHBBN-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccccc1C1NCCc2c1[nH]cn2)(F)F
Isomeric Smiles
c12C(c3c(OC(F)(F)F)cccc3)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.557938
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8749961
LogD (pH = 7.4)
2.409814
Log P
2.6181893
Molar Refractivity
62.2232
Polarizability
24.811563
Polar Surface Area
49.94
Rotatable Bonds
3
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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