Molecule

ID:10043

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₄
Molecular Mass
179.96566
Exact Mass
180.05938917
Charge
0
InChI
InChI=1S/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3
InChIKey
PQCXFUXRTRESBD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.510869
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.786979
LogD (pH = 7.4)
1.7551634
Log P
1.7874
Molar Refractivity
42.6288
Polarizability
17.978323
Polar Surface Area
66.76
Rotatable Bonds
3
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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