Molecule

ID:87720

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BNO₄
Molecular Mass
209.00688
Exact Mass
209.08593827
Charge
0
InChI
InChI=1S/C9H12BNO4/c12-6-5-11-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,12,14-15H,5-6H2,(H,11,13)
InChIKey
UEHHULJBSYEFDG-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)NCCO)(O)O
Calculated Properties
JChem
Acid pKa
8.597981
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.20604466
LogD (pH = 7.4)
-0.232252
Log P
-0.2057
Molar Refractivity
50.8709
Polarizability
20.712296
Polar Surface Area
89.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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