Molecule

ID:8348

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₃
Molecular Mass
163.96626
Exact Mass
164.06447455
Charge
0
InChI
InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
InChIKey
SJGGDZCTGBKBCK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)C(=O)C)O
Isomeric Smiles
c1c(cc(cc1)C(=O)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.629732
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.94797975
LogD (pH = 7.4)
0.9235682
Log P
0.9483
Molar Refractivity
41.0063
Polarizability
17.26852
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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