Molecule

ID:95485

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃F₃NO₇PS
Molecular Mass
461.3902906
Exact Mass
461.08849437
Charge
0
InChI
InChI=1S/C16H23F3NO7PS/c1-5-25-14(21)15(16(17,18)19,28(22,26-6-2)27-7-3)20-29(23,24)13-10-8-12(4)9-11-13/h8-11,20H,5-7H2,1-4H3
InChIKey
ISMJQLJMYXYGJF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(P(=O)(OCC)OCC)(C(F)(F)F)NS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)NC(P(=O)(OCC)OCC)(C(F)(F)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.283016
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.762299
LogD (pH = 7.4)
3.7617865
Log P
3.7623057
Molar Refractivity
98.2438
Polarizability
39.050488
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
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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