Molecule

ID:87730

General Information
Structure
Molecular Formula
C₉H₁₀BBrO₄
Molecular Mass
272.8883
Exact Mass
271.9855512
Charge
0
InChI
InChI=1S/C9H10BBrO4/c1-2-15-9(12)6-3-7(10(13)14)5-8(11)4-6/h3-5,13-14H,2H2,1H3
InChIKey
KNUQTRXBSGKILE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(Br)cc(c1)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)C(=O)OCC)Br)(O)O
Calculated Properties
JChem
Acid pKa
8.491247
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9212594
LogD (pH = 7.4)
2.8880308
Log P
2.9217
Molar Refractivity
55.0002
Polarizability
22.722385
Polar Surface Area
66.76
Rotatable Bonds
4
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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