Molecule

ID:92150

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BNO₃
Molecular Mass
205.01818
Exact Mass
205.09102365
Charge
0
InChI
InChI=1S/C10H12BNO3/c1-7(2)10(13)12-9-5-3-4-8(6-9)11(14)15/h3-6,14-15H,1H2,2H3,(H,12,13)
InChIKey
GBBUBIKYAQLESK-UHFFFAOYSA-N
Canonic Smiles
CC(=C)C(=O)Nc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)NC(=O)C(=C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.679145
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.9953141
LogD (pH = 7.4)
1.9734615
Log P
1.9956
Molar Refractivity
54.4713
Polarizability
21.85419
Polar Surface Area
69.56
Rotatable Bonds
3
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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