Molecule

ID:10034

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄BNO₂
Molecular Mass
179.02396
Exact Mass
179.11175909
Charge
0
InChI
InChI=1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3
InChIKey
VUDCTLOJEPCNRS-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccccc1B(O)O)C
Isomeric Smiles
c1ccc(c(c1)B(O)O)CN(C)C
Calculated Properties
JChem
Acid pKa
8.736994
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7799846
LogD (pH = 7.4)
0.94046044
Log P
1.2124888
Molar Refractivity
49.1462
Polarizability
20.58529
Polar Surface Area
43.7
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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