Molecule

ID:64214

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BNO₃
Molecular Mass
190.9916
Exact Mass
191.07537359
Charge
0
InChI
InChI=1S/C9H10BNO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2-6,13-14H,1H2,(H,11,12)
InChIKey
ULVXDHIJOKEBMW-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)Nc1cccc(c1)B(O)O
Isomeric Smiles
c1cc(cc(c1)NC(=O)C=C)B(O)O
Calculated Properties
JChem
Acid pKa
8.679245
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.7175142
LogD (pH = 7.4)
1.6956664
Log P
1.7178
Molar Refractivity
50.1142
Polarizability
20.015299
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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