Molecule

ID:94366

General Information
Structure
MolImage
Molecular Formula
C₇H₄BF₃KNO₄
Molecular Mass
273.0154696
Exact Mass
272.98225435
Charge
0
InChI
InChI=1S/C7H4BF3NO4.K/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16;/h1-3H,(H,13,14);/q-1;+1
InChIKey
SIWVLQBUGXHWPJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cc(c1)[B-](F)(F)F)[N+](=O)[O-].[K+]
Isomeric Smiles
[B-](c1cc(cc(c1)[N+](=O)[O-])C(=O)O)(F)(F)F.[K+]
Calculated Properties
JChem
Acid pKa
3.6144984
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2850184
LogD (pH = 7.4)
-1.8299575
Log P
1.5992
Molar Refractivity
43.5549
Polarizability
16.586773
Polar Surface Area
80.44
Rotatable Bonds
3
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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