Molecule

ID:95478

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁F₃NO₇PS
Molecular Mass
447.3637106
Exact Mass
447.07284431
Charge
0
InChI
InChI=1S/C15H21F3NO7PS/c1-4-24-13(20)14(15(16,17)18,27(21,25-5-2)26-6-3)19-28(22,23)12-10-8-7-9-11-12/h7-11,19H,4-6H2,1-3H3
InChIKey
LFROJQPAFQLZFK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(P(=O)(OCC)OCC)(C(F)(F)F)NS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)NC(P(=O)(OCC)OCC)(C(F)(F)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.064008
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.262488
LogD (pH = 7.4)
3.2616396
Log P
3.2624989
Molar Refractivity
93.2026
Polarizability
37.32067
Polar Surface Area
108.0
Rotatable Bonds
11
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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