Molecule

ID:75817

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BO₅
Molecular Mass
224.01822
Exact Mass
224.08560392
Charge
0
InChI
InChI=1S/C10H13BO5/c1-2-15-10(12)7-16-9-5-3-4-8(6-9)11(13)14/h3-6,13-14H,2,7H2,1H3
InChIKey
KJVPNIFNXDECMJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)COc1cccc(c1)B(O)O
Isomeric Smiles
O(c1cccc(c1)B(O)O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
8.652577
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3027961
LogD (pH = 7.4)
1.2796019
Log P
1.3031
Molar Refractivity
52.669
Polarizability
22.381065
Polar Surface Area
75.99
Rotatable Bonds
6
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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