Molecule

ID:87763

General Information
Structure
Molecular Formula
C₆H₇BBrNO₃
Molecular Mass
231.83968
Exact Mass
230.97023549
Charge
0
InChI
InChI=1S/C6H7BBrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3,10-11H,1H3
InChIKey
KIMPFSRSIJTVLK-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1B(O)O)Br
Isomeric Smiles
n1c(c(cc(c1)Br)B(O)O)OC
Calculated Properties
JChem
Acid pKa
7.9797816
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5641694
LogD (pH = 7.4)
1.4645747
Log P
1.5656
Molar Refractivity
42.8461
Polarizability
18.159588
Polar Surface Area
62.58
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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