Molecule

ID:98006

General Information
Structure
Molecular Formula
C₈H₉BF₃KO
Molecular Mass
228.0609696
Exact Mass
228.03356165
Charge
0
InChI
InChI=1S/C8H9BF3O.K/c10-9(11,12)7-13-6-8-4-2-1-3-5-8;/h1-5H,6-7H2;/q-1;+1
InChIKey
MVZQNVFTJPRHAF-UHFFFAOYSA-N
Canonic Smiles
F[B-](COCc1ccccc1)(F)F.[K+]
Isomeric Smiles
O(Cc1ccccc1)C[B-](F)(F)F.[K+]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4637
LogD (pH = 7.4)
2.4637
Log P
2.4637
Molar Refractivity
40.853
Polarizability
16.260569
Polar Surface Area
9.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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