Molecule

ID:95448

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₁BClF₄N
Molecular Mass
457.6985528
Exact Mass
457.13917064
Charge
0
InChI
InChI=1S/C25H21ClN.BF4/c1-19-16-24(21-8-4-2-5-9-21)27(18-20-12-14-23(26)15-13-20)25(17-19)22-10-6-3-7-11-22;2-1(3,4)5/h2-17H,18H2,1H3;/q+1;-1
InChIKey
KFLPDSVEHKSRON-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.Cc1cc(c2ccccc2)[n+](c(c1)c1ccccc1)Cc1ccc(cc1)Cl
Isomeric Smiles
[n+]1(c(cc(cc1c1ccccc1)C)c1ccccc1)Cc1ccc(cc1)Cl.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.788597
LogD (pH = 7.4)
2.788597
Log P
2.788597
Molar Refractivity
114.5425
Polarizability
46.798344
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
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation