Molecule

ID:136149

General Information
Structure
Molecular Formula
C₁₃H₁₅F₆N₅O₄S₂
Molecular Mass
483.4097192
Exact Mass
483.04696531
Charge
0
InChI
InChI=1S/C11H15N4.C2F6NO4S2/c12-5-1-3-7-14-9-10-15(11-14)8-4-2-6-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-11H,1-4,7-8H2;/q+1;-1
InChIKey
CMXOSFPMYHQJND-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(C(F)(F)F)[N-]S(=O)(=O)C(F)(F)F.N#CCCCn1cc[n+](c1)CCCC#N
Isomeric Smiles
c1c[n+](cn1CCCC#N)CCCC#N.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.317492
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-3.3466642
LogD (pH = 7.4)
-3.3466642
Log P
-3.3466642
Molar Refractivity
57.8893
Polarizability
21.802607
Polar Surface Area
56.39
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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