Molecule

ID:95445

General Information
Structure
Molecular Formula
C₂₂H₂₃BClF₄N
Molecular Mass
423.6823328
Exact Mass
423.1548207
Charge
0
InChI
InChI=1S/C22H23ClN.BF4/c1-3-21-14-19(18-8-6-5-7-9-18)15-22(4-2)24(21)16-17-10-12-20(23)13-11-17;2-1(3,4)5/h5-15H,3-4,16H2,1-2H3;/q+1;-1
InChIKey
DJPVYRNYTSTNFD-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.CCc1cc(cc([n+]1Cc1ccc(cc1)Cl)CC)c1ccccc1
Isomeric Smiles
[n+]1(c(cc(cc1CC)c1ccccc1)CC)Cc1ccc(cc1)Cl.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
1.5200619
LogD (pH = 7.4)
1.5200619
Log P
1.5200619
Molar Refractivity
103.5459
Polarizability
41.14538
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
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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