Molecule

ID:87911

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BBrO₂
Molecular Mass
276.9216
Exact Mass
275.99572196
Charge
0
InChI
InChI=1S/C12H10BBrO2/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16/h1-8,15-16H
InChIKey
HQAGDFJHKPSZHT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1ccc(cc1)B(O)O
Isomeric Smiles
Brc1ccc(cc1)c1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.75841
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.1157618
LogD (pH = 7.4)
4.0974774
Log P
4.116
Molar Refractivity
63.3625
Polarizability
27.136688
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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