Molecule

ID:96092

General Information
Structure
Molecular Formula
C₁₅H₁₅F₃N₃O₃PS₂
Molecular Mass
437.3968706
Exact Mass
437.02445465
Charge
0
InChI
InChI=1S/C15H15F3N3O3PS2/c1-3-22-25(26,23-4-2)24-13-10(9-19)14(27-21-13)20-12-8-6-5-7-11(12)15(16,17)18/h5-8,20H,3-4H2,1-2H3
InChIKey
DCLNWQNMWQISES-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nsc(c1C#N)Nc1ccccc1C(F)(F)F)OCC
Isomeric Smiles
n1c(c(c(s1)Nc1ccccc1C(F)(F)F)C#N)OP(=S)(OCC)OCC
Calculated Properties
JChem
Acid pKa
10.939075
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.2791576
LogD (pH = 7.4)
5.2790375
Log P
5.2791595
Molar Refractivity
100.9604
Polarizability
38.074368
Polar Surface Area
76.4
Rotatable Bonds
9
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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