Molecule

ID:101984

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃N₄O
Molecular Mass
306.2426696
Exact Mass
306.07284559
Charge
0
InChI
InChI=1S/C14H9F3N4O/c15-14(16,17)9-3-1-2-8(6-9)11-7-12(22-21-11)10-4-5-19-13(18)20-10/h1-7H,(H2,18,19,20)
InChIKey
BFSRVFMHEKYHRC-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1onc(c1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cc(no1)c1cc(C(F)(F)F)ccc1)c1nc(ncc1)N
Calculated Properties
JChem
Acid pKa
16.200348
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1279047
LogD (pH = 7.4)
3.128139
Log P
3.1281419
Molar Refractivity
74.1903
Polarizability
28.572107
Polar Surface Area
77.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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