Molecule

ID:74730

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₃
Molecular Mass
221.06064
Exact Mass
221.12232378
Charge
0
InChI
InChI=1S/C11H16BNO3/c1-2-3-8-13-11(14)9-4-6-10(7-5-9)12(15)16/h4-7,15-16H,2-3,8H2,1H3,(H,13,14)
InChIKey
YPXNMPMFCXGXPU-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
N(CCCC)C(=O)c1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.598336
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.7444556
LogD (pH = 7.4)
1.718269
Log P
1.7448
Molar Refractivity
58.4522
Polarizability
23.733374
Polar Surface Area
69.56
Rotatable Bonds
5
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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