Molecule

ID:94585

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)4-1-2-5(11)6(12)3-4/h1-3H,12H2
InChIKey
KJTQOUZTJKNWGK-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1N)C(F)(F)F
Isomeric Smiles
FC(c1cc(c(cc1)I)N)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9508653
LogD (pH = 7.4)
2.9511096
Log P
2.9511127
Molar Refractivity
50.0946
Polarizability
18.23195
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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