Molecule

ID:40341

General Information
Structure
Molecular Formula
C₂₁H₂₃F₅O₃S
Molecular Mass
450.462536
Exact Mass
450.1288067
Charge
0
InChI
InChI=1S/C21H23F5O3S/c1-9(2)12-7-13(10(3)4)21(14(8-12)11(5)6)30(27,28)29-20-18(25)16(23)15(22)17(24)19(20)26/h7-11H,1-6H3
InChIKey
WIIABLQTWRDMEW-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(cc(c1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)C(C)C)C(C)C)C
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)Oc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.638609
LogD (pH = 7.4)
7.638609
Log P
7.638609
Molar Refractivity
104.5948
Polarizability
39.717503
Polar Surface Area
43.37
Rotatable Bonds
6
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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