Molecule

ID:94332

General Information
Structure
MolImage
Molecular Formula
C₇H₇BF₂O₂
Molecular Mass
171.9370864
Exact Mass
172.0507163
Charge
0
InChI
InChI=1S/C7H7BF2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7,11-12H
InChIKey
MYJVGNXKXAYCTH-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)C(F)F)O
Isomeric Smiles
B(c1cc(ccc1)C(F)F)(O)O
Calculated Properties
JChem
Acid pKa
8.693326
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8037233
LogD (pH = 7.4)
1.7825555
Log P
1.804
Molar Refractivity
35.6875
Polarizability
14.889545
Polar Surface Area
40.46
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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