Molecule

ID:97653

General Information
Structure
Molecular Formula
C₈H₆BF₃KN
Molecular Mass
223.0444496
Exact Mass
223.01824594
Charge
0
InChI
InChI=1S/C8H6BF3N.K/c10-9(11,12)7-2-1-6-3-4-13-8(6)5-7;/h1-5,13H;/q-1;+1
InChIKey
QRRROZIXUXOCTN-UHFFFAOYSA-N
Canonic Smiles
F[B-](c1ccc2c(c1)[nH]cc2)(F)F.[K+]
Isomeric Smiles
[B-](c1ccc2c(c1)[nH]cc2)(F)(F)F.[K+]
Calculated Properties
JChem
Acid pKa
16.87527
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.2311
LogD (pH = 7.4)
2.2311
Log P
2.2311
Molar Refractivity
41.0647
Polarizability
16.961252
Polar Surface Area
15.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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