Molecule

ID:55896

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₃N₃O₃
Molecular Mass
341.2851696
Exact Mass
341.09872598
Charge
0
InChI
InChI=1S/C15H14F3N3O3/c1-24-9-4-2-3-8(5-9)11-6-12(15(16,17)18)21-13(20-11)10(7-19-21)14(22)23/h2-5,7,11-12,20H,6H2,1H3,(H,22,23)
InChIKey
LSTMQXHIFRUHAC-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C1CC(n2c(N1)c(cn2)C(=O)O)C(F)(F)F
Isomeric Smiles
c12n(C(C(F)(F)F)CC(N2)c2cc(OC)ccc2)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
4.0473332
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3067949
LogD (pH = 7.4)
-0.34842473
Log P
2.8006248
Molar Refractivity
90.4274
Polarizability
28.769934
Polar Surface Area
76.38
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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