Molecule

ID:78465

General Information
Structure
MolImage
Molecular Formula
C₆H₆BBrO₃
Molecular Mass
216.82504
Exact Mass
215.95933645
Charge
0
InChI
InChI=1S/C6H6BBrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9-11H
InChIKey
XSXTWLOHAGPBNO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)B(O)O)O
Isomeric Smiles
B(c1c(ccc(c1)Br)O)(O)O
Calculated Properties
JChem
Acid pKa
8.330966
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.1465628
LogD (pH = 7.4)
2.0992212
Log P
2.1472
Molar Refractivity
40.2072
Polarizability
17.081577
Polar Surface Area
60.69
Rotatable Bonds
1
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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