Molecule

ID:51576

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂FIN₂O
Molecular Mass
322.1179532
Exact Mass
321.99783923
Charge
0
InChI
InChI=1S/C10H12FIN2O/c1-10(2,3)9(15)14-8-7(12)4-6(11)5-13-8/h4-5H,1-3H3,(H,13,14,15)
InChIKey
KLZLMQFUCCKANF-UHFFFAOYSA-N
Canonic Smiles
Fc1cnc(c(c1)I)NC(=O)C(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)I)NC(=O)C(C)(C)C)F
Calculated Properties
JChem
Acid pKa
11.676528
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4589229
LogD (pH = 7.4)
3.4589024
Log P
3.458924
Molar Refractivity
66.3589
Polarizability
24.869068
Polar Surface Area
41.99
Rotatable Bonds
2
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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