Molecule

ID:89898

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BClO₄
Molecular Mass
228.4373
Exact Mass
228.03606688
Charge
0
InChI
InChI=1S/C9H10BClO4/c1-2-15-9(12)7-5-6(11)3-4-8(7)10(13)14/h3-5,13-14H,2H2,1H3
InChIKey
XKWOKFJBESYBKP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(Cl)ccc1B(O)O
Isomeric Smiles
B(c1c(cc(cc1)Cl)C(=O)OCC)(O)O
Calculated Properties
JChem
Acid pKa
8.189561
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6470182
LogD (pH = 7.4)
2.5828724
Log P
2.6479
Molar Refractivity
52.1822
Polarizability
21.74181
Polar Surface Area
66.76
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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