Molecule

ID:94004

General Information
Structure
MolImage
Molecular Formula
C₇H₅BF₃KO₂
Molecular Mass
228.0179096
Exact Mass
227.99717614
Charge
0
InChI
InChI=1S/C7H5BF3O2.K/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13);/q-1;+1
InChIKey
NMZCPMQLYMSRAD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)[B-](F)(F)F.[K+]
Isomeric Smiles
[B-](c1ccc(cc1)C(=O)O)(F)(F)F.[K+]
Calculated Properties
JChem
Acid pKa
4.501483
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.60645646
LogD (pH = 7.4)
-1.187135
Log P
1.6456
Molar Refractivity
37.2344
Polarizability
14.419196
Polar Surface Area
37.3
Rotatable Bonds
2
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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