Molecule
ID:32598
General Information
Molecular Formula
C₆H₅BBr₂O₂
Molecular Mass
279.7217
Exact Mass
277.8749338
Charge
0
InChI
InChI=1S/C6H5BBr2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
InChIKey
CMLBXUUGERIZOO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)B(O)O)Br
Isomeric Smiles
c1(c(ccc(c1)Br)Br)B(O)O
Calculated Properties
JChem
Acid pKa
8.392506
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.2228472
LogD (pH = 7.4)
3.1815362
Log P
3.2234
Molar Refractivity
45.8491
Polarizability
19.476913
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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