Molecule

ID:38063

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉F₃N₂O₅S
Molecular Mass
432.4140696
Exact Mass
432.09667738
Charge
0
InChI
InChI=1S/C18H19F3N2O5S/c1-3-28-16(24)9-6-10-29(25,26)17-22-13(11-15(23-17)18(19,20)21)12-7-4-5-8-14(12)27-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3
InChIKey
ZZJZNHIAJMFRTD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c1ccccc1OC
Isomeric Smiles
c1(S(=O)(=O)CCCC(=O)OCC)nc(cc(n1)C(F)(F)F)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
18.803339
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.3664818
LogD (pH = 7.4)
3.3664818
Log P
3.3664818
Molar Refractivity
98.4747
Polarizability
39.166485
Polar Surface Area
95.45
Rotatable Bonds
10
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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