Molecule

ID:136705

General Information
Structure
Molecular Formula
C₈H₁₀BBrO₃
Molecular Mass
244.8782
Exact Mass
243.99063658
Charge
0
InChI
InChI=1S/C8H10BBrO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5,11-12H,2H2,1H3
InChIKey
PMWQJPWDAQROND-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1B(O)O)Br
Isomeric Smiles
B(c1cc(ccc1OCC)Br)(O)O
Calculated Properties
JChem
Acid pKa
8.334621
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5207684
LogD (pH = 7.4)
2.4738798
Log P
2.5214
Molar Refractivity
49.4381
Polarizability
20.753807
Polar Surface Area
49.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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