Molecule

ID:6170

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃F₂N₃O₂S₂
Molecular Mass
417.4522264
Exact Mass
417.04172511
Charge
0
InChI
InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H
InChIKey
GULUFDCOGAXLEP-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1nc(cc1NS(=O)(=O)c1cccc(c1)F)c1cccs1
Isomeric Smiles
c1c(F)cccc1S(=O)(=O)Nc1cc(c2cccs2)nn1c1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
7.811937
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7297416
LogD (pH = 7.4)
4.608244
Log P
4.7316484
Molar Refractivity
102.5921
Polarizability
41.226017
Polar Surface Area
63.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.43
LOG S
-4.76
Solubility (Water)
7.28e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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