Molecule

ID:54418

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂F₃IN₂O
Molecular Mass
372.1254596
Exact Mass
371.99464567
Charge
0
InChI
InChI=1S/C11H12F3IN2O/c1-10(2,3)9(18)17-8-7(15)4-6(5-16-8)11(12,13)14/h4-5H,1-3H3,(H,16,17,18)
InChIKey
QHTWALZDQQXFBA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ncc(cc1I)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)I)NC(=O)C(C)(C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.585556
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.194035
LogD (pH = 7.4)
4.194043
Log P
4.194071
Molar Refractivity
72.1162
Polarizability
26.524233
Polar Surface Area
41.99
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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