Molecule

ID:134358

General Information
Structure
MolImage
Molecular Formula
C₇H₆BF₄N₃O₂
Molecular Mass
250.9460528
Exact Mass
251.04891973
Charge
0
InChI
InChI=1S/C7H6N3O2.BF4/c1-5-4-6(9-8)2-3-7(5)10(11)12;2-1(3,4)5/h2-4H,1H3;/q+1;-1
InChIKey
IEYBUBIALAIMLS-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.N#[N+]c1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
[B-](F)(F)(F)F.Cc1cc(ccc1[N+](=O)[O-])[N+]#N
Calculated Properties
JChem
Acid pKa
17.564558
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.263145
LogD (pH = 7.4)
2.263145
Log P
2.263145
Molar Refractivity
64.07
Polarizability
15.340326
Polar Surface Area
73.97
Rotatable Bonds
1
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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