Molecule

ID:12408

General Information
Structure
MolImage
Molecular Formula
C₅H₇BFNO₃
Molecular Mass
158.9233832
Exact Mass
159.05030171
Charge
0
InChI
InChI=1S/C5H5BFNO2.H2O/c7-5-4(6(9)10)2-1-3-8-5;/h1-3,9-10H;1H2
InChIKey
AJMBTFGSRKFCLJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccnc1F)O.O
Isomeric Smiles
c1cnc(c(c1)B(O)O)F.O
Calculated Properties
JChem
Acid pKa
7.8409777
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.92263454
LogD (pH = 7.4)
0.7908389
Log P
0.9246
Molar Refractivity
29.6777
Polarizability
12.39907
Polar Surface Area
53.35
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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