Molecule

ID:32745

General Information
Structure
MolImage
Molecular Formula
C₆H₅BFNO₄
Molecular Mass
184.9176032
Exact Mass
185.02956627
Charge
0
InChI
InChI=1S/C6H5BFNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
InChIKey
SYAFEPQKPQIRAL-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1F)[N+](=O)[O-])O
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])F)B(O)O
Calculated Properties
JChem
Acid pKa
7.8526306
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7309865
LogD (pH = 7.4)
1.6022062
Log P
1.7329
Molar Refractivity
37.1404
Polarizability
15.284882
Polar Surface Area
83.6
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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