Molecule

ID:53194

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂F₂N₂O₃S
Molecular Mass
420.4727864
Exact Mass
420.13192001
Charge
0
InChI
InChI=1S/C21H22F2N2O3S/c1-24-10-8-14(9-11-24)17-13-25(2)20-7-6-15(12-16(17)20)28-29(26,27)21-18(22)4-3-5-19(21)23/h3-7,12-14H,8-11H2,1-2H3
InChIKey
LYHNZWIPSZUYDT-UHFFFAOYSA-N
Canonic Smiles
CN1CCC(CC1)c1cn(c2c1cc(cc2)OS(=O)(=O)c1c(F)cccc1F)C
Isomeric Smiles
c1(ccc2c(c1)c(cn2C)C1CCN(CC1)C)OS(=O)(=O)c1c(cccc1F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0298036
LogD (pH = 7.4)
2.5638626
Log P
4.2860265
Molar Refractivity
108.0721
Polarizability
42.78655
Polar Surface Area
51.54
Rotatable Bonds
4
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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