Molecule

ID:32813

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BO₅
Molecular Mass
209.99164
Exact Mass
210.06995385
Charge
0
InChI
InChI=1S/C9H11BO5/c1-14-8-5-6(10(12)13)3-4-7(8)9(11)15-2/h3-5,12-13H,1-2H3
InChIKey
YCXPWNGIPLGCOJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1OC)B(O)O
Isomeric Smiles
c1(cc(c(cc1)C(=O)OC)OC)B(O)O
Calculated Properties
JChem
Acid pKa
8.430304
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5341932
LogD (pH = 7.4)
1.496175
Log P
1.5347
Molar Refractivity
49.092
Polarizability
20.526804
Polar Surface Area
75.99
Rotatable Bonds
4
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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