Molecule

ID:32805

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BFO₃
Molecular Mass
197.9991832
Exact Mass
198.08635286
Charge
0
InChI
InChI=1S/C9H12BFO3/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9/h3-6,12-13H,1-2H3
InChIKey
HJJYROZZJOJOOW-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cc(cc(c1)F)B(O)O)C
Isomeric Smiles
c1(cc(cc(c1)OC(C)C)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.490565
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2817588
LogD (pH = 7.4)
2.2484796
Log P
2.2822
Molar Refractivity
46.4505
Polarizability
19.432873
Polar Surface Area
49.69
Rotatable Bonds
3
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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