Molecule

ID:100291

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BFO₃
Molecular Mass
197.9991832
Exact Mass
198.08635286
Charge
0
InChI
InChI=1S/C9H12BFO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6,12-13H,2,5H2,1H3
InChIKey
JJBMFQWJHYCKRY-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1F)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)OCCC)F)(O)O
Calculated Properties
JChem
Acid pKa
8.722662
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3374414
LogD (pH = 7.4)
2.3176243
Log P
2.3377
Molar Refractivity
46.5557
Polarizability
19.432951
Polar Surface Area
49.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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