Molecule

ID:32617

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₃
Molecular Mass
163.96626
Exact Mass
164.06447455
Charge
0
InChI
InChI=1S/C8H9BO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5,11-12H,1H3
InChIKey
ZKAOVABYLXQUTI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccccc1B(O)O
Isomeric Smiles
c1ccc(c(c1)B(O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
8.3530245
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.94769454
LogD (pH = 7.4)
0.9026507
Log P
0.9483
Molar Refractivity
41.0063
Polarizability
17.270586
Polar Surface Area
57.53
Rotatable Bonds
2
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
References
Bioactivity
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