Molecule

ID:6725

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₄
Molecular Mass
179.96566
Exact Mass
180.05938917
Charge
0
InChI
InChI=1S/C8H9BO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5,11-12H,1H3
InChIKey
NKKNXLPHCRLBDY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1B(O)O)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OC)B(O)O
Calculated Properties
JChem
Acid pKa
8.302645
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0619202
LogD (pH = 7.4)
1.0116528
Log P
1.0626
Molar Refractivity
43.6507
Polarizability
17.97163
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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