Molecule

ID:96651

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆F₃N₂O₄PS
Molecular Mass
408.3325106
Exact Mass
408.05204929
Charge
0
InChI
InChI=1S/C15H16F3N2O4PS/c1-21-9-12-8-13(24-25(26,22-2)23-3)20-14(19-12)10-4-6-11(7-5-10)15(16,17)18/h4-8H,9H2,1-3H3
InChIKey
VALQXUCACZQTJR-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(nc(n1)c1ccc(cc1)C(F)(F)F)OP(=S)(OC)OC
Isomeric Smiles
n1c(cc(nc1c1ccc(cc1)C(F)(F)F)COC)OP(=S)(OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.7988877
LogD (pH = 7.4)
4.7989545
Log P
4.7989554
Molar Refractivity
105.2748
Polarizability
36.770355
Polar Surface Area
62.7
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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