Molecule

ID:74788

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₃
Molecular Mass
221.06064
Exact Mass
221.12232378
Charge
0
InChI
InChI=1S/C11H16BNO3/c1-8(2)7-13-11(14)9-3-5-10(6-4-9)12(15)16/h3-6,8,15-16H,7H2,1-2H3,(H,13,14)
InChIKey
DUBSEAOPNSRHHN-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NCC(C)C)O
Isomeric Smiles
N(CC(C)C)C(=O)c1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.598296
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.7509555
LogD (pH = 7.4)
1.7247666
Log P
1.7513
Molar Refractivity
58.3228
Polarizability
23.733372
Polar Surface Area
69.56
Rotatable Bonds
4
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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