Molecule

ID:54459

General Information
Structure
MolImage
Molecular Formula
C₆H₃F₃INO
Molecular Mass
288.9937996
Exact Mass
288.92114638
Charge
0
InChI
InChI=1S/C6H3F3INO/c7-6(8,9)3-1-4(10)5(12)11-2-3/h1-2H,(H,11,12)
InChIKey
WXQOUIYEDNDHRI-UHFFFAOYSA-N
Canonic Smiles
Oc1ncc(cc1I)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)I)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.982776
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8532438
LogD (pH = 7.4)
2.8521402
Log P
2.8532586
Molar Refractivity
45.5317
Polarizability
17.09924
Polar Surface Area
33.12
Rotatable Bonds
1
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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