Molecule

ID:45163

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₃IN₂O₂
Molecular Mass
412.1462596
Exact Mass
411.98956029
Charge
0
InChI
InChI=1S/C13H12F3IN2O2/c1-12(2,3)21-11(20)19-10-5-8(13(14,15)16)7(6-18)4-9(10)17/h4-5H,1-3H3,(H,19,20)
InChIKey
OTPKJIQWGFXCAN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(I)c(cc1C(F)(F)F)NC(=O)OC(C)(C)C
Isomeric Smiles
C(c1c(C#N)cc(c(c1)NC(=O)OC(C)(C)C)I)(F)(F)F
Calculated Properties
JChem
Acid pKa
12.310304
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5470963
LogD (pH = 7.4)
4.547091
Log P
4.5470963
Molar Refractivity
81.408
Polarizability
29.947098
Polar Surface Area
62.12
Rotatable Bonds
4
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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