Molecule

ID:90236

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₄
Molecular Mass
179.96566
Exact Mass
180.05938917
Charge
0
InChI
InChI=1S/C8H9BO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5,11-12H,1H3
InChIKey
VILXJXDXZGKJLU-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OC(=O)C)O
Isomeric Smiles
B(c1ccc(cc1)OC(=O)C)(O)O
Calculated Properties
JChem
Acid pKa
8.791292
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1384792
LogD (pH = 7.4)
1.1215017
Log P
1.1387
Molar Refractivity
41.7359
Polarizability
17.984426
Polar Surface Area
66.76
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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