Molecule

ID:32725

General Information
Structure
MolImage
Molecular Formula
C₇H₇BBrFO₃
Molecular Mass
248.8420832
Exact Mass
247.9655647
Charge
0
InChI
InChI=1S/C7H7BBrFO3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3,11-12H,1H3
InChIKey
NUWSIUDCKHWOJN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1F)B(O)O)Br
Isomeric Smiles
c1(c(c(ccc1Br)OC)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.85356
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3164907
LogD (pH = 7.4)
2.1879394
Log P
2.3184
Molar Refractivity
44.9059
Polarizability
18.813316
Polar Surface Area
49.69
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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