Molecule

ID:98010

General Information
Structure
MolImage
Molecular Formula
C₆H₅BF₄KN
Molecular Mass
217.0135128
Exact Mass
217.00882413
Charge
0
InChI
InChI=1S/C6H5BF4N.K/c1-4-5(7(9,10)11)2-3-6(8)12-4;/h2-3H,1H3;/q-1;+1
InChIKey
ATFFWWNCXVZYOA-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(n1)C)[B-](F)(F)F.[K+]
Isomeric Smiles
n1c(c(ccc1F)[B-](F)(F)F)C.[K+]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5850995
LogD (pH = 7.4)
1.5850999
Log P
1.5851
Molar Refractivity
33.6439
Polarizability
12.731222
Polar Surface Area
12.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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