Molecule

ID:19130

General Information
Structure
MolImage
Molecular Formula
C₇H₈BFO₃
Molecular Mass
169.9460232
Exact Mass
170.05505274
Charge
0
InChI
InChI=1S/C7H8BFO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
InChIKey
CCQKIRUMTHHPSX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1B(O)O)F
Isomeric Smiles
Fc1cc(B(O)O)c(cc1)OC
Calculated Properties
JChem
Acid pKa
8.247727
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5258286
LogD (pH = 7.4)
1.469218
Log P
1.5266
Molar Refractivity
37.2831
Polarizability
15.784723
Polar Surface Area
49.69
Rotatable Bonds
2
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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