Molecule

ID:87958

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆BNO₃
Molecular Mass
269.10344
Exact Mass
269.12232378
Charge
0
InChI
InChI=1S/C15H16BNO3/c1-10-3-8-14(11(2)9-10)17-15(18)12-4-6-13(7-5-12)16(19)20/h3-9,19-20H,1-2H3,(H,17,18)
InChIKey
IOBVTQYGKMKSSL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)NC(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)Nc1c(cc(cc1)C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.544443
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.6297102
LogD (pH = 7.4)
3.6001813
Log P
3.6301
Molar Refractivity
76.2194
Polarizability
29.66927
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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