Molecule

ID:95440

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂BF₄N
Molecular Mass
423.2534928
Exact Mass
423.17814299
Charge
0
InChI
InChI=1S/C25H22N.BF4/c1-20-17-24(22-13-7-3-8-14-22)18-25(23-15-9-4-10-16-23)26(20)19-21-11-5-2-6-12-21;2-1(3,4)5/h2-18H,19H2,1H3;/q+1;-1
InChIKey
WDCKXINYRHIKTQ-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.Cc1cc(cc([n+]1Cc1ccccc1)c1ccccc1)c1ccccc1
Isomeric Smiles
[n+]1(c(cc(cc1c1ccccc1)c1ccccc1)C)Cc1ccccc1.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
1.416651
LogD (pH = 7.4)
1.416651
Log P
1.416651
Molar Refractivity
109.66
Polarizability
45.083
Polar Surface Area
3.88
Rotatable Bonds
4
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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