Molecule

ID:98009

General Information
Structure
Molecular Formula
C₆H₅BF₄KN
Molecular Mass
217.0135128
Exact Mass
217.00882413
Charge
0
InChI
InChI=1S/C6H5BF4N.K/c1-4-2-3-5(6(8)12-4)7(9,10)11;/h2-3H,1H3;/q-1;+1
InChIKey
CPXSPYVBUBFSAJ-UHFFFAOYSA-N
Canonic Smiles
F[B-](c1ccc(nc1F)C)(F)F.[K+]
Isomeric Smiles
n1c(c(ccc1C)[B-](F)(F)F)F.[K+]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5850992
LogD (pH = 7.4)
1.5850999
Log P
1.5851
Molar Refractivity
33.6439
Polarizability
12.734307
Polar Surface Area
12.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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