Molecule

ID:95454

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₆BF₄N
Molecular Mass
451.3066528
Exact Mass
451.20944312
Charge
0
InChI
InChI=1S/C27H26N.BF4/c1-21(2)26-18-25(23-14-8-4-9-15-23)19-27(24-16-10-5-11-17-24)28(26)20-22-12-6-3-7-13-22;2-1(3,4)5/h3-19,21H,20H2,1-2H3;/q+1;-1
InChIKey
OGFJWPFBNHJSPX-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.CC(c1cc(cc([n+]1Cc1ccccc1)c1ccccc1)c1ccccc1)C
Isomeric Smiles
[n+]1(c(cc(cc1C(C)C)c1ccccc1)c1ccccc1)Cc1ccccc1.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.6601732
LogD (pH = 7.4)
2.6601732
Log P
2.6601732
Molar Refractivity
118.8614
Polarizability
48.76935
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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