Molecule
ID:95475
General Information
Molecular Formula
C₁₃H₁₇F₃NO₇PS
Molecular Mass
419.3105506
Exact Mass
419.04154418
Charge
0
InChI
InChI=1S/C13H17F3NO7PS/c1-4-24-11(18)12(13(14,15)16,25(19,22-2)23-3)17-26(20,21)10-8-6-5-7-9-10/h5-9,17H,4H2,1-3H3
InChIKey
UTGCLYNGVSQTEL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(P(=O)(OC)OC)(C(F)(F)F)NS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)NC(P(=O)(OC)OC)(C(F)(F)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.064009
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5629199
LogD (pH = 7.4)
2.5620713
Log P
2.5629306
Molar Refractivity
83.7054
Polarizability
33.734985
Polar Surface Area
108.0
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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