Molecule

ID:54604

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇ClF₃IN₂O₂S
Molecular Mass
486.6352596
Exact Mass
485.89135881
Charge
0
InChI
InChI=1S/C14H7ClF3IN2O2S/c15-12-9(14(16,17)18)6-20-13-11(12)10(19)7-21(13)24(22,23)8-4-2-1-3-5-8/h1-7H
InChIKey
CXRLKGOHZHTWRI-UHFFFAOYSA-N
Canonic Smiles
Ic1cn(c2c1c(Cl)c(cn2)C(F)(F)F)S(=O)(=O)c1ccccc1
Isomeric Smiles
c1(cnc2c(c1Cl)c(cn2S(=O)(=O)c1ccccc1)I)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.562009
LogD (pH = 7.4)
4.562009
Log P
4.5620093
Molar Refractivity
92.1015
Polarizability
36.24744
Polar Surface Area
51.96
Rotatable Bonds
2
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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