Molecule

ID:99424

General Information
Structure
MolImage
Molecular Formula
C₆H₅BF₃NO₂
Molecular Mass
190.9156096
Exact Mass
191.03654347
Charge
0
InChI
InChI=1S/C6H5BF3NO2/c8-6(9,10)5-4(7(12)13)2-1-3-11-5/h1-3,12-13H
InChIKey
RWKHOCBPUSCGAW-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccnc1C(F)(F)F)O
Isomeric Smiles
n1c(c(ccc1)B(O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.015879
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6084826
LogD (pH = 7.4)
1.5160389
Log P
1.6098
Molar Refractivity
34.0483
Polarizability
14.024759
Polar Surface Area
53.35
Rotatable Bonds
2
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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