Molecule

ID:40994

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClF₃N₂O₂
Molecular Mass
356.7268896
Exact Mass
356.05393997
Charge
0
InChI
InChI=1S/C16H12ClF3N2O2/c1-23-13-4-3-9(5-14(13)24-2)11(7-21)15-12(17)6-10(8-22-15)16(18,19)20/h3-6,8,11H,1-2H3
InChIKey
FPOQMLWYZCRFLL-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccc(c(c1)OC)OC
Isomeric Smiles
c1(cc(c(nc1)C(c1cc(c(cc1)OC)OC)C#N)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.96753
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.680437
LogD (pH = 7.4)
3.6792886
Log P
3.6804616
Molar Refractivity
82.1904
Polarizability
30.69564
Polar Surface Area
55.14
Rotatable Bonds
5
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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