Molecule

ID:45022

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃INO₂
Molecular Mass
371.0943396
Exact Mass
370.96301119
Charge
0
InChI
InChI=1S/C11H9F3INO2/c1-5-3-7(15)4-8(6(2)17)9(5)16-10(18)11(12,13)14/h3-4H,1-2H3,(H,16,18)
InChIKey
OOZFPBKVWOWDSA-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(C)c(c(c1)C(=O)C)NC(=O)C(F)(F)F
Isomeric Smiles
c1(c(C(=O)C)cc(cc1C)I)NC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.14649
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.993289
LogD (pH = 7.4)
3.9925592
Log P
3.9932983
Molar Refractivity
70.7377
Polarizability
25.655699
Polar Surface Area
46.17
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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