Molecule

ID:96081

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₃N₂O₃PS₂
Molecular Mass
422.3822306
Exact Mass
422.01355561
Charge
0
InChI
InChI=1S/C15H14F3N2O3PS2/c1-3-21-24(25,22-4-2)23-14-10(9-19)11(15(16,17)18)8-12(20-14)13-6-5-7-26-13/h5-8H,3-4H2,1-2H3
InChIKey
CIQVYLYSFSKGLM-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nc(cc(c1C#N)C(F)(F)F)c1cccs1)OCC
Isomeric Smiles
P(=S)(Oc1nc(cc(c1C#N)C(F)(F)F)c1cccs1)(OCC)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.296176
LogD (pH = 7.4)
5.296176
Log P
5.296176
Molar Refractivity
96.8705
Polarizability
38.131294
Polar Surface Area
64.37
Rotatable Bonds
8
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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