Molecule

ID:95463

General Information
Structure
Molecular Formula
C₂₈H₂₈BF₄N
Molecular Mass
465.3332328
Exact Mass
465.22509318
Charge
0
InChI
InChI=1S/C28H28N.BF4/c1-3-27-19-26(24-13-9-6-10-14-24)20-28(4-2)29(27)21-22-15-17-25(18-16-22)23-11-7-5-8-12-23;2-1(3,4)5/h5-20H,3-4,21H2,1-2H3;/q+1;-1
InChIKey
DQFSONCSWJKYCI-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.CCc1cc(cc([n+]1Cc1ccc(cc1)c1ccccc1)CC)c1ccccc1
Isomeric Smiles
[n+]1(c(cc(cc1CC)c1ccccc1)CC)Cc1ccc(cc1)c1ccccc1.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.5632424
LogD (pH = 7.4)
2.5632424
Log P
2.5632424
Molar Refractivity
123.8773
Polarizability
50.512417
Polar Surface Area
3.88
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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