Molecule

ID:66047

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃INO₂
Molecular Mass
345.0570596
Exact Mass
344.94736113
Charge
0
InChI
InChI=1S/C9H7F3INO2/c1-5(15)14-7-3-2-6(13)4-8(7)16-9(10,11)12/h2-4H,1H3,(H,14,15)
InChIKey
VKFCCXQAJIOELL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1OC(F)(F)F)I
Isomeric Smiles
C(Oc1c(NC(=O)C)ccc(c1)I)(F)(F)F
Calculated Properties
JChem
Acid pKa
12.383051
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5710123
LogD (pH = 7.4)
3.571008
Log P
3.5710123
Molar Refractivity
57.3538
Polarizability
22.776003
Polar Surface Area
38.33
Rotatable Bonds
3
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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