Molecule
ID:96052
General Information
Molecular Formula
C₁₄H₈Cl₃FN₂O₄S
Molecular Mass
425.6467232
Exact Mass
423.92543901
Charge
0
InChI
InChI=1S/C14H8Cl3FN2O4S/c15-8-2-1-3-9(16)12(8)13(21)20-14(22)19-11-5-4-7(6-10(11)17)25(18,23)24/h1-6H,(H2,19,20,21,22)
InChIKey
GEQPSNRMYIPGOH-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(cc1Cl)S(=O)(=O)F
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)Cl)NC(=O)NC(=O)c1c(cccc1Cl)Cl)F
Calculated Properties
JChem
Acid pKa
6.7948136
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.169655
LogD (pH = 7.4)
3.5089335
Log P
4.191041
Molar Refractivity
93.8077
Polarizability
35.71725
Polar Surface Area
92.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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