Molecule

ID:57231

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BN₂O₃
Molecular Mass
218.01694
Exact Mass
218.08627262
Charge
0
InChI
InChI=1S/C10H11BN2O3/c1-16-8-3-4-9(11(14)15)10(7-8)13-6-2-5-12-13/h2-7,14-15H,1H3
InChIKey
HNIWENQDOKNTLY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)n1cccn1)B(O)O
Isomeric Smiles
n1(nccc1)c1cc(ccc1B(O)O)OC
Calculated Properties
JChem
Acid pKa
8.723251
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3423842
LogD (pH = 7.4)
1.3226497
Log P
1.3427
Molar Refractivity
55.4284
Polarizability
23.133183
Polar Surface Area
67.51
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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