Molecule

ID:32604

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BBrO₂
Molecular Mass
228.8788
Exact Mass
227.99572196
Charge
0
InChI
InChI=1S/C8H10BBrO2/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4,11-12H,1-2H3
InChIKey
URNNEMQNWANJJC-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c(c(c1)B(O)O)C
Isomeric Smiles
c1(c(c(cc(c1)C)Br)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.765807
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3657658
LogD (pH = 7.4)
3.3477836
Log P
3.366
Molar Refractivity
48.3087
Polarizability
19.864208
Polar Surface Area
40.46
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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