Molecule

ID:54505

General Information
Structure
MolImage
Molecular Formula
C₇H₂F₆INO₃S
Molecular Mass
421.0555692
Exact Mass
420.87043125
Charge
0
InChI
InChI=1S/C7H2F6INO3S/c8-6(9,10)3-1-4(14)5(15-2-3)18-19(16,17)7(11,12)13/h1-2H
InChIKey
AIZAOBDXVQHJDQ-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(cnc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)I)OS(=O)(=O)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.367534
LogD (pH = 7.4)
4.367534
Log P
4.367534
Molar Refractivity
58.7346
Polarizability
23.401217
Polar Surface Area
56.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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