Molecule

ID:22365

General Information
Structure
MolImage
Molecular Formula
C₆H₅BFNO₄
Molecular Mass
184.9176032
Exact Mass
185.02956627
Charge
0
InChI
InChI=1S/C6H5BFNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3,10-11H
InChIKey
LCQRDFNZZCPGOO-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)B(O)O)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)F)[N+](=O)[O-])B(O)O
Calculated Properties
JChem
Acid pKa
7.722101
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7303176
LogD (pH = 7.4)
1.564218
Log P
1.7329
Molar Refractivity
38.1446
Polarizability
15.286447
Polar Surface Area
86.28
Rotatable Bonds
2
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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