Molecule

ID:97114

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₀F₆O₃S
Molecular Mass
420.3256192
Exact Mass
420.0254845
Charge
0
InChI
InChI=1S/C18H10F6O3S/c1-2-27-16(26)14-12(17(19,20)21)11-7-10(15(25)18(22,23)24)8-5-3-4-6-9(8)13(11)28-14/h3-7H,2H2,1H3
InChIKey
UUAHUNQEDSEPRS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2c(c1C(F)(F)F)cc(c1c2cccc1)C(=O)C(F)(F)F
Isomeric Smiles
s1c2c(cc(c3ccccc23)C(=O)C(F)(F)F)c(c1C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.8992963
LogD (pH = 7.4)
5.8992963
Log P
5.8992963
Molar Refractivity
89.793
Polarizability
34.52475
Polar Surface Area
43.37
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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