Molecule

ID:87726

General Information
Structure
MolImage
Molecular Formula
C₈H₈BBrO₄
Molecular Mass
258.86172
Exact Mass
257.96990114
Charge
0
InChI
InChI=1S/C8H8BBrO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
InChIKey
CJSWOALHLRQFNX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc(c1)Br)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)C(=O)OC)Br)(O)O
Calculated Properties
JChem
Acid pKa
8.491412
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5787597
LogD (pH = 7.4)
2.545543
Log P
2.5792
Molar Refractivity
50.2516
Polarizability
20.919132
Polar Surface Area
66.76
Rotatable Bonds
3
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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