Molecule

ID:113325

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃KNO₃S
Molecular Mass
279.2780096
Exact Mass
278.95793037
Charge
0
InChI
InChI=1S/C7H6F3NO3S.K/c8-7(9,10)4-1-2-6(5(11)3-4)15(12,13)14;/h1-3H,11H2,(H,12,13,14);/q;+1/p-1
InChIKey
WYMOHQNFYAQMBE-UHFFFAOYSA-M
Canonic Smiles
Nc1cc(ccc1S(=O)(=O)[O-])C(F)(F)F.[K+]
Isomeric Smiles
S(=O)(=O)(c1c(cc(C(F)(F)F)cc1)N)[O-].[K+]
Calculated Properties
JChem
Acid pKa
-4.467945
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1687379
LogD (pH = 7.4)
-1.1732657
Log P
0.9638852
Molar Refractivity
46.2329
Polarizability
17.49795
Polar Surface Area
83.22
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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