Molecule

ID:71346

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BNO₄
Molecular Mass
251.08662
Exact Mass
251.13288846
Charge
0
InChI
InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-6-4-5-7-10(9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKey
NVCGSIBAXVRMLU-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1ccccc1B(O)O
Isomeric Smiles
C(=O)(NCc1c(B(O)O)cccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.65982
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.042401
LogD (pH = 7.4)
2.0195804
Log P
2.0427
Molar Refractivity
63.9499
Polarizability
26.491125
Polar Surface Area
78.79
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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