Molecule

ID:94333

General Information
Structure
MolImage
Molecular Formula
C₇H₇BBrFO₂
Molecular Mass
232.8426832
Exact Mass
231.97065008
Charge
0
InChI
InChI=1S/C7H7BBrFO2/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,11-12H,4H2
InChIKey
SAHGEZUSQVBFDM-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc(F)ccc1B(O)O
Isomeric Smiles
BrCc1cc(ccc1B(O)O)F
Calculated Properties
JChem
Acid pKa
8.704007
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.45373
LogD (pH = 7.4)
2.4330642
Log P
2.454
Molar Refractivity
43.6703
Polarizability
17.946619
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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