Molecule

ID:95706

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅F₃N₂O₅S
Molecular Mass
428.3823096
Exact Mass
428.06537725
Charge
0
InChI
InChI=1S/C18H15F3N2O5S/c1-27-10-5-3-9(4-6-10)13-7-12(14(29-13)16(22)25)23-8-11(17(26)28-2)15(24)18(19,20)21/h3-8,23H,1-2H3,(H2,22,25)
InChIKey
BALGFECLSVIDMV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1sc(c(c1)N/C=C(/C(=O)C(F)(F)F)\C(=O)OC)C(=O)N
Isomeric Smiles
s1c(c(cc1c1ccc(cc1)OC)N/C=C(/C(=O)C(F)(F)F)\C(=O)OC)C(=O)N
Calculated Properties
JChem
Acid pKa
10.110831
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.705033
LogD (pH = 7.4)
3.704241
Log P
3.7050433
Molar Refractivity
100.0161
Polarizability
37.509304
Polar Surface Area
107.72
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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