Molecule

ID:59097

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BNO₃
Molecular Mass
233.07134
Exact Mass
233.12232378
Charge
0
InChI
InChI=1S/C12H16BNO3/c15-11-5-7-14(8-6-11)9-10-3-1-2-4-12(10)13(16)17/h1-4,16-17H,5-9H2
InChIKey
FIUCWBGMMCBNJU-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1)Cc1ccccc1B(O)O
Isomeric Smiles
c1(c(B(O)O)cccc1)CN1CCC(=O)CC1
Calculated Properties
JChem
Acid pKa
8.661047
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3781158
LogD (pH = 7.4)
1.6591823
Log P
1.688
Molar Refractivity
61.6216
Polarizability
25.448029
Polar Surface Area
60.77
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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