Molecule

ID:96648

General Information
Structure
Molecular Formula
C₁₆H₁₈F₃N₂O₃PS
Molecular Mass
406.3596906
Exact Mass
406.07278474
Charge
0
InChI
InChI=1S/C16H18F3N2O3PS/c1-4-22-25(26,23-5-2)24-14-10-11(3)20-15(21-14)12-6-8-13(9-7-12)16(17,18)19/h6-10H,4-5H2,1-3H3
InChIKey
RVYRMTAQFPOVNP-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1cc(C)nc(n1)c1ccc(cc1)C(F)(F)F)OCC
Isomeric Smiles
n1c(cc(nc1c1ccc(cc1)C(F)(F)F)C)OP(=S)(OCC)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.721166
LogD (pH = 7.4)
5.7280054
Log P
5.728093
Molar Refractivity
108.3186
Polarizability
37.76704
Polar Surface Area
53.47
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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