Molecule
ID:96004
General Information
Molecular Formula
C₂₁H₁₃F₃O₃S
Molecular Mass
402.3863296
Exact Mass
402.05374994
Charge
0
InChI
InChI=1S/C21H13F3O3S/c22-21(23,24)16-7-3-15(4-8-16)20(26)27-17-9-5-14(6-10-17)19(25)12-11-18-2-1-13-28-18/h1-13H
InChIKey
TYJBEXCITSBMSZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)OC(=O)c1ccc(cc1)C(F)(F)F)/C=C/c1cccs1
Isomeric Smiles
s1c(ccc1)/C=C/C(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.71149
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.3424907
LogD (pH = 7.4)
6.3424907
Log P
6.3424907
Molar Refractivity
101.5435
Polarizability
37.19284
Polar Surface Area
43.37
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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