Molecule

ID:95776

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₆N₂O₂PS
Molecular Mass
314.1452802
Exact Mass
313.97135436
Charge
0
InChI
InChI=1S/C6H5N2O2S.F6P/c1-10-6(9)5-4(8-7)2-3-11-5;1-7(2,3,4,5)6/h2-3H,1H3;/q+1;-1
InChIKey
KJOOPLGBMKUTLI-UHFFFAOYSA-N
Canonic Smiles
F[P-](F)(F)(F)(F)F.COC(=O)c1sccc1[N+]#N
Isomeric Smiles
[N+](#N)c1c(C(=O)OC)scc1.[P-](F)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.202894
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7260976
LogD (pH = 7.4)
1.7260976
Log P
1.7260976
Molar Refractivity
60.6193
Polarizability
14.950648
Polar Surface Area
54.45
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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