Molecule

ID:63538

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃IN₃O
Molecular Mass
355.0551796
Exact Mass
354.94294446
Charge
0
InChI
InChI=1S/C9H5F3IN3O/c10-9(11,12)8(17)15-6-4-16-3-5(13)1-2-7(16)14-6/h1-4H,(H,15,17)
InChIKey
BEXBGVODFKVSFV-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc2n(c1)cc(n2)NC(=O)C(F)(F)F
Isomeric Smiles
C(F)(F)(C(=O)Nc1cn2c(ccc(c2)I)n1)F
Calculated Properties
JChem
Acid pKa
10.3158455
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6509511
LogD (pH = 7.4)
2.6524637
Log P
2.6529903
Molar Refractivity
65.4856
Polarizability
23.2661
Polar Surface Area
46.4
Rotatable Bonds
2
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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