Molecule

ID:57229

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BN₂O₂
Molecular Mass
202.01754
Exact Mass
202.091358
Charge
0
InChI
InChI=1S/C10H11BN2O2/c1-8-3-4-9(11(14)15)10(7-8)13-6-2-5-12-13/h2-7,14-15H,1H3
InChIKey
BFWQHIWBRDBMQI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)n1cccn1)B(O)O
Isomeric Smiles
n1(nccc1)c1cc(ccc1B(O)O)C
Calculated Properties
JChem
Acid pKa
8.705695
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0622735
LogD (pH = 7.4)
2.041742
Log P
2.0626
Molar Refractivity
54.0064
Polarizability
22.379227
Polar Surface Area
58.28
Rotatable Bonds
2
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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