Molecule

ID:39867

General Information
Structure
MolImage
Molecular Formula
C₁₂H₄F₅IO₃S
Molecular Mass
450.119846
Exact Mass
449.88460409
Charge
0
InChI
InChI=1S/C12H4F5IO3S/c13-7-8(14)10(16)12(11(17)9(7)15)21-22(19,20)6-3-1-5(18)2-4-6/h1-4H
InChIKey
AZZVZQPDNUPFDF-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(cc1)I
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8325257
LogD (pH = 7.4)
4.8325257
Log P
4.8325257
Molar Refractivity
75.3849
Polarizability
29.358376
Polar Surface Area
43.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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