Molecule

ID:43759

General Information
Structure
MolImage
Molecular Formula
C₈H₈BNO₃
Molecular Mass
176.96502
Exact Mass
177.05972352
Charge
0
InChI
InChI=1S/C8H8BNO3/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-4,11-12H,1H3
InChIKey
LDZCPLGOLLHOON-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1B(O)O)C#N
Isomeric Smiles
c1cc(cc(c1OC)B(O)O)C#N
Calculated Properties
JChem
Acid pKa
8.287755
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2013965
LogD (pH = 7.4)
1.1494787
Log P
1.2021
Molar Refractivity
42.7883
Polarizability
17.896698
Polar Surface Area
73.48
Rotatable Bonds
2
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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