Molecule

ID:95477

General Information
Structure
Molecular Formula
C₂₀H₃₁F₃NO₇PS
Molecular Mass
517.4966106
Exact Mass
517.15109463
Charge
0
InChI
InChI=1S/C20H31F3NO7PS/c1-7-29-18(25)19(20(21,22)23,24-33(27,28)17-10-8-16(6)9-11-17)32(26,30-12-14(2)3)31-13-15(4)5/h8-11,14-15,24H,7,12-13H2,1-6H3
InChIKey
KREHTTSFYWSORW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(P(=O)(OCC(C)C)OCC(C)C)(C(F)(F)F)NS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)NC(P(=O)(OCC(C)C)OCC(C)C)(C(F)(F)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.283015
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.5105186
LogD (pH = 7.4)
5.510006
Log P
5.5105247
Molar Refractivity
116.235
Polarizability
46.2707
Polar Surface Area
108.0
Rotatable Bonds
13
Lipinski's Rule of Five
false
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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