Molecule

ID:97999

General Information
Structure
MolImage
Molecular Formula
C₆H₇BF₃KN₂O₂
Molecular Mass
246.0364896
Exact Mass
246.01897421
Charge
0
InChI
InChI=1S/C6H7BF3N2O2.K/c1-11-3-4(7(8,9)10)5(13)12(2)6(11)14;/h3H,1-2H3;/q-1;+1
InChIKey
ZHOBXMTYGILESR-UHFFFAOYSA-N
Canonic Smiles
O=c1n(C)c(=O)n(cc1[B-](F)(F)F)C.[K+]
Isomeric Smiles
n1(c(=O)n(C)cc(c1=O)[B-](F)(F)F)C.[K+]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.3607
LogD (pH = 7.4)
0.3607
Log P
0.3607
Molar Refractivity
39.6694
Polarizability
15.178776
Polar Surface Area
40.62
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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