Molecule

ID:95428

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₂BClF₇N₃
Molecular Mass
473.5822024
Exact Mass
473.07010302
Charge
0
InChI
InChI=1S/C20H12ClF3N3.BF4/c21-16-11-15(20(22,23)24)12-27-19(16)25-17(13-7-3-1-4-8-13)18(26-27)14-9-5-2-6-10-14;2-1(3,4)5/h1-12H;/q+1;-1
InChIKey
AOJXGDHTARRCIZ-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.Clc1cc(c[n+]2c1nc(c1ccccc1)c(n2)c1ccccc1)C(F)(F)F
Isomeric Smiles
[n+]12c(c(cc(c1)C(F)(F)F)Cl)nc(c(n2)c1ccccc1)c1ccccc1.[B-](F)(F)(F)F
Calculated Properties
JChem
Acid pKa
14.598374
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.1181562
LogD (pH = 7.4)
3.1181562
Log P
3.1181562
Molar Refractivity
108.4235
Polarizability
38.79086
Polar Surface Area
29.88
Rotatable Bonds
3
Lipinski's Rule of Five
false
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