Molecule

ID:76644

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BNO₃
Molecular Mass
193.00748
Exact Mass
193.09102365
Charge
0
InChI
InChI=1S/C9H12BNO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
InChIKey
ZMJVNKSOLIUBKO-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CNC(=O)C)O
Isomeric Smiles
B(c1ccc(cc1)CNC(=O)C)(O)O
Calculated Properties
JChem
Acid pKa
8.749181
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.5833567
LogD (pH = 7.4)
0.56468815
Log P
0.5836
Molar Refractivity
48.5207
Polarizability
20.267931
Polar Surface Area
69.56
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
No Data Available
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Molecule Details
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References
Bioactivity
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