Molecule

ID:5188

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀ClF₃N₂O₄S
Molecular Mass
418.7748096
Exact Mass
418.00019015
Charge
0
InChI
InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)
InChIKey
ZLQBZYKAQQWOTK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)cc(o2)C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F
Isomeric Smiles
FC(F)(F)c1ccccc1S(=O)(=O)NNC(=O)c1cc2c(o1)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
4.635296
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.2647552
LogD (pH = 7.4)
4.312416
Log P
3.4050193
Molar Refractivity
91.2494
Polarizability
35.58274
Polar Surface Area
88.41
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.7
LOG S
-4.44
Solubility (Water)
1.52e-02 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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