Molecule

ID:5332

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈F₂N₂O₆S₂
Molecular Mass
460.4721264
Exact Mass
460.05743475
Charge
0
InChI
InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
InChIKey
SHWNKRPMUBFWKE-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2)F
Isomeric Smiles
c1c2OCCOc2ccc1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1c(F)cccc1F
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.508744
LogD (pH = 7.4)
1.508744
Log P
1.508744
Molar Refractivity
103.4708
Polarizability
41.073395
Polar Surface Area
93.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.68
LOG S
-3.39
Solubility (Water)
1.89e-01 g/l
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
References
Bioactivity
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