Molecule

ID:9268

General Information
Structure
Molecular Formula
C₇H₆BF₃O₂
Molecular Mass
189.9275496
Exact Mass
190.04129449
Charge
0
InChI
InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
InChIKey
JNSBEPKGFVENFS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccccc1C(F)(F)F)O
Isomeric Smiles
c1(c(cccc1)C(F)(F)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.394199
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5220492
LogD (pH = 7.4)
2.4808915
Log P
2.5226
Molar Refractivity
36.5772
Polarizability
14.784807
Polar Surface Area
40.46
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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