Molecule

ID:94388

General Information
Structure
MolImage
Molecular Formula
C₇H₆BF₃KNO
Molecular Mass
227.0331496
Exact Mass
227.01316056
Charge
0
InChI
InChI=1S/C7H6BF3NO.K/c9-8(10,11)6-4-2-1-3-5(6)7(12)13;/h1-4H,(H2,12,13);/q-1;+1
InChIKey
LMAQXOAAOPKOAK-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccccc1[B-](F)(F)F.[K+]
Isomeric Smiles
[K+].[B-](c1ccccc1C(=O)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
14.580707
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.78079915
LogD (pH = 7.4)
0.7808
Log P
0.7808
Molar Refractivity
39.0566
Polarizability
14.859846
Polar Surface Area
43.09
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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