Molecule

ID:93641

General Information
Structure
MolImage
Molecular Formula
C₆H₄BF₄N₃O₂
Molecular Mass
236.9194728
Exact Mass
237.03326966
Charge
0
InChI
InChI=1S/C6H4N3O2.BF4/c7-8-5-1-3-6(4-2-5)9(10)11;2-1(3,4)5/h1-4H;/q+1;-1
InChIKey
AFULQCYCQAHYIP-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.N#[N+]c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](#N)c1ccc(cc1)[N+](=O)[O-].[B-](F)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.820311
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7497234
LogD (pH = 7.4)
1.7497234
Log P
1.7497234
Molar Refractivity
58.0246
Polarizability
13.5892935
Polar Surface Area
71.29
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
No Data Available
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Molecule Details
References
Bioactivity
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