Molecule

ID:99407

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BFO₄
Molecular Mass
211.9827032
Exact Mass
212.06561742
Charge
0
InChI
InChI=1S/C9H10BFO4/c1-2-15-9(12)6-4-3-5-7(8(6)11)10(13)14/h3-5,13-14H,2H2,1H3
InChIKey
KFBWIVWAJRBVCJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(c1F)B(O)O
Isomeric Smiles
B(c1c(c(ccc1)C(=O)OCC)F)(O)O
Calculated Properties
JChem
Acid pKa
8.047294
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2681768
LogD (pH = 7.4)
2.1815617
Log P
2.2694
Molar Refractivity
47.5938
Polarizability
19.562983
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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