Molecule

ID:78186

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈BNO₄
Molecular Mass
227.06522
Exact Mass
227.13288846
Charge
0
InChI
InChI=1S/C10H18BNO4/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)11(14)15/h4,14-15H,5-7H2,1-3H3
InChIKey
WHYUAGZAHLUISP-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(=CC1)B(O)O)OC(C)(C)C
Isomeric Smiles
N1(CC=C(CC1)B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.36827615
LogD (pH = 7.4)
0.3664084
Log P
0.3683
Molar Refractivity
57.25
Polarizability
23.337564
Polar Surface Area
70.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
9.757631
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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