Molecule

ID:11420

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O₄S₂
Molecular Mass
366.3360696
Exact Mass
365.99558344
Charge
0
InChI
InChI=1S/C12H9F3N2O4S2/c13-12(14,15)9-6-7(8-2-1-4-22-8)16-11(17-9)23(20,21)5-3-10(18)19/h1-2,4,6H,3,5H2,(H,18,19)
InChIKey
IZEIESVXVPLADJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c1cccs1
Isomeric Smiles
c1(S(=O)(=O)CCC(=O)O)nc(C(F)(F)F)cc(n1)c1sccc1
Calculated Properties
JChem
Acid pKa
4.0756793
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.072965
LogD (pH = 7.4)
-0.60413
Log P
2.5099378
Molar Refractivity
74.6287
Polarizability
29.785625
Polar Surface Area
97.22
Rotatable Bonds
6
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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