Molecule

ID:96668

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₁F₆N₂O₄PS
Molecular Mass
566.4530202
Exact Mass
566.08638411
Charge
0
InChI
InChI=1S/C23H21F6N2O4PS/c1-4-32-36(37,33-5-2)35-21-19(34-18-8-6-7-17(13-18)23(27,28)29)14(3)30-20(31-21)15-9-11-16(12-10-15)22(24,25)26/h6-13H,4-5H2,1-3H3
InChIKey
DNIHVNPJHWFNMP-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nc(nc(c1Oc1cccc(c1)C(F)(F)F)C)c1ccc(cc1)C(F)(F)F)OCC
Isomeric Smiles
n1c(nc(c(c1OP(=S)(OCC)OCC)Oc1cccc(c1)C(F)(F)F)C)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
8.058898
LogD (pH = 7.4)
8.061871
Log P
8.061909
Molar Refractivity
140.5331
Polarizability
49.30344
Polar Surface Area
62.7
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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