Molecule

ID:76499

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₃
Molecular Mass
221.06064
Exact Mass
221.12232378
Charge
0
InChI
InChI=1S/C11H16BNO3/c1-11(2,3)13-10(14)8-5-4-6-9(7-8)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
InChIKey
MAFLCTFKZXDGGQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)NC(C)(C)C
Isomeric Smiles
B(c1cc(ccc1)C(=O)NC(C)(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.6088705
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3708638
LogD (pH = 7.4)
1.3452867
Log P
1.3712
Molar Refractivity
58.3842
Polarizability
23.732513
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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