Molecule

ID:136150

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₆N₃O₄S₂
Molecular Mass
427.3431592
Exact Mass
427.00951717
Charge
0
InChI
InChI=1S/C9H11N2.C2F6NO4S2/c10-6-2-5-9-11-7-3-1-4-8-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1,3-4,7-8H,2,5,9H2;/q+1;-1
InChIKey
JOZMARQATICSNM-UHFFFAOYSA-N
Canonic Smiles
FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.N#CCCC[n+]1ccccc1
Isomeric Smiles
c1cc[n+](cc1)CCCC#N.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
-0.54394513
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.0732763
LogD (pH = 7.4)
3.0732765
Log P
2.1652188
Molar Refractivity
31.3346
Polarizability
14.158181
Polar Surface Area
77.51
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation