Molecule

ID:61668

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃IN
Molecular Mass
287.0209796
Exact Mass
286.94188183
Charge
0
InChI
InChI=1S/C7H5F3IN/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3H,12H2
InChIKey
UKKWTZPXYIYONW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1I)C(F)(F)F
Isomeric Smiles
C(c1cc(c(cc1)N)I)(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9505503
LogD (pH = 7.4)
2.9511058
Log P
2.9511127
Molar Refractivity
50.0946
Polarizability
18.231909
Polar Surface Area
26.02
Rotatable Bonds
1
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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