Molecule

ID:96165

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₁F₃O₄S
Molecular Mass
510.5241496
Exact Mass
510.11126481
Charge
0
InChI
InChI=1S/C27H21O.CHF3O3S/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27;2-1(3,4)8(5,6)7/h1-13H,14-17H2;(H,5,6,7)/q+1;/p-1
InChIKey
VZLXLZZSHJSCLZ-UHFFFAOYSA-M
Canonic Smiles
c1ccc(cc1)c1c2CCc3c(c2[o+]c2c1CCc1c2cccc1)cccc3.[O-]S(=O)(=O)C(F)(F)F
Isomeric Smiles
[o+]1c2c(c(c3c1c1c(cccc1)CC3)c1ccccc1)CCc1ccccc21.S(=O)(=O)(C(F)(F)F)[O-]
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
7.5707
LogD (pH = 7.4)
7.5707
Log P
7.5707
Molar Refractivity
133.4998
Polarizability
47.695087
Polar Surface Area
13.14
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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