Molecule

ID:115208

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BNO₂
Molecular Mass
225.05088
Exact Mass
225.09610903
Charge
0
InChI
InChI=1S/C13H12BNO2/c1-15-12-5-3-2-4-10(12)11-8-9(14(16)17)6-7-13(11)15/h2-8,16-17H,1H3
InChIKey
BVTOJARMLGAXGS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)c1ccccc1n2C)O
Isomeric Smiles
n1(c2c(c3c1cccc3)cc(B(O)O)cc2)C
Calculated Properties
JChem
Acid pKa
8.72448
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0820425
LogD (pH = 7.4)
3.0623057
Log P
3.0823
Molar Refractivity
62.9144
Polarizability
28.124578
Polar Surface Area
45.39
Rotatable Bonds
1
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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