Molecule

ID:96666

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂F₃N₂O₄PS
Molecular Mass
498.4550506
Exact Mass
498.09899948
Charge
0
InChI
InChI=1S/C22H22F3N2O4PS/c1-4-28-32(33,29-5-2)31-21-19(30-18-13-9-12-17(14-18)22(23,24)25)15(3)26-20(27-21)16-10-7-6-8-11-16/h6-14H,4-5H2,1-3H3
InChIKey
UIFRWMQWIBXWHT-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nc(nc(c1Oc1cccc(c1)C(F)(F)F)C)c1ccccc1)OCC
Isomeric Smiles
n1c(nc(c(c1OP(=S)(OCC)OCC)Oc1cccc(c1)C(F)(F)F)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.1805143
LogD (pH = 7.4)
7.183546
Log P
7.183585
Molar Refractivity
134.5594
Polarizability
48.040623
Polar Surface Area
62.7
Rotatable Bonds
10
Lipinski's Rule of Five
false
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
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References
Bioactivity
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