Molecule

ID:95992

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BF₄N₄
Molecular Mass
334.0792528
Exact Mass
334.10128965
Charge
0
InChI
InChI=1S/C15H11N4.BF4/c1-2-7-13(8-3-1)19-16-15-14-9-5-4-6-12(14)10-11-18(15)17-19;2-1(3,4)5/h1-11H;/q+1;-1
InChIKey
DMTSIXYCPHIDGO-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)n1nc2[n+](n1)ccc1c2cccc1.F[B-](F)(F)F
Isomeric Smiles
[n+]12nn(c3ccccc3)nc1c1ccccc1cc2.[B-](F)(F)(F)F
Calculated Properties
JChem
Acid pKa
18.0377
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7511258
LogD (pH = 7.4)
0.7511258
Log P
0.7511258
Molar Refractivity
105.3988
Polarizability
29.637121
Polar Surface Area
34.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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