Molecule

ID:76504

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BNO₃
Molecular Mass
241.05028
Exact Mass
241.09102365
Charge
0
InChI
InChI=1S/C13H12BNO3/c16-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(17)18/h1-9,17-18H,(H,15,16)
InChIKey
ZFEJFNWZHUMGRH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)Nc1ccccc1
Isomeric Smiles
B(c1cc(ccc1)C(=O)Nc1ccccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.599179
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.6953564
LogD (pH = 7.4)
2.6692195
Log P
2.6957
Molar Refractivity
66.137
Polarizability
26.138716
Polar Surface Area
69.56
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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