Molecule

ID:95991

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆BF₄N₃
Molecular Mass
409.1871528
Exact Mass
409.13734081
Charge
0
InChI
InChI=1S/C22H16N3.BF4/c1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)24(21)25(23-22)19-12-5-2-6-13-19;2-1(3,4)5/h1-16H;/q+1;-1
InChIKey
FNWHMJYGLXTFNE-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1nn([n+]2c1ccc1c2cccc1)c1ccccc1.F[B-](F)(F)F
Isomeric Smiles
[n+]12c(ccc3ccccc13)c(nn2c1ccccc1)c1ccccc1.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6921258
LogD (pH = 7.4)
2.6921258
Log P
2.6921258
Molar Refractivity
121.316
Polarizability
42.423595
Polar Surface Area
21.92
Rotatable Bonds
2
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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