Molecule

ID:95451

General Information
Structure
Molecular Formula
C₂₁H₂₂BF₄N
Molecular Mass
375.2106928
Exact Mass
375.17814299
Charge
0
InChI
InChI=1S/C21H22N.BF4/c1-3-14-22-17(2)15-20(18-10-6-4-7-11-18)16-21(22)19-12-8-5-9-13-19;2-1(3,4)5/h4-13,15-16H,3,14H2,1-2H3;/q+1;-1
InChIKey
XXEXTFHKIXGAIT-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.CCC[n+]1c(C)cc(cc1c1ccccc1)c1ccccc1
Isomeric Smiles
[n+]1(c(cc(cc1c1ccccc1)c1ccccc1)C)CCC.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
0.57150817
LogD (pH = 7.4)
0.57150817
Log P
0.57150817
Molar Refractivity
94.32
Polarizability
39.141243
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
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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