Molecule

ID:54582

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂FIN₂O₃
Molecular Mass
366.1274532
Exact Mass
365.98766847
Charge
0
InChI
InChI=1S/C11H12FIN2O3/c1-11(2,3)10(18)15-8-7(13)6(9(16)17)5(12)4-14-8/h4H,1-3H3,(H,16,17)(H,14,15,18)
InChIKey
QGVJWXDJUNTHLP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ncc(c(c1I)C(=O)O)F
Isomeric Smiles
c1(cnc(c(c1C(=O)O)I)NC(=O)C(C)(C)C)F
Calculated Properties
JChem
Acid pKa
4.277974
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8713187
LogD (pH = 7.4)
0.13756575
Log P
3.116507
Molar Refractivity
73.6151
Polarizability
27.411444
Polar Surface Area
79.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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