Molecule

ID:95447

General Information
Structure
Molecular Formula
C₁₃H₁₀BF₄N₃O₂
Molecular Mass
327.0420128
Exact Mass
327.08021986
Charge
0
InChI
InChI=1S/C13H10N3O2.BF4/c14-9-11-5-7-15(8-6-11)10-12-1-3-13(4-2-12)16(17)18;2-1(3,4)5/h1-8H,10H2;/q+1;-1
InChIKey
JFOQBPJSCWEWPA-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.N#Cc1cc[n+](cc1)Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C[n+]1ccc(cc1)C#N)[O-].[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.6672415
LogD (pH = 7.4)
-1.6672415
Log P
-1.6672415
Molar Refractivity
67.7154
Polarizability
24.717031
Polar Surface Area
73.49
Rotatable Bonds
3
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