Molecule

ID:95444

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₄BF₄N
Molecular Mass
437.2800728
Exact Mass
437.19379305
Charge
0
InChI
InChI=1S/C26H24N.BF4/c1-2-25-18-24(22-14-8-4-9-15-22)19-26(23-16-10-5-11-17-23)27(25)20-21-12-6-3-7-13-21;2-1(3,4)5/h3-19H,2,20H2,1H3;/q+1;-1
InChIKey
KVMQQDRCWPKQAD-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.CCc1cc(cc([n+]1Cc1ccccc1)c1ccccc1)c1ccccc1
Isomeric Smiles
[n+]1(c(cc(cc1c1ccccc1)c1ccccc1)CC)Cc1ccccc1.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.1171868
LogD (pH = 7.4)
2.1171868
Log P
2.1171868
Molar Refractivity
114.2869
Polarizability
46.92603
Polar Surface Area
3.88
Rotatable Bonds
5
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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