Molecule

ID:41863

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂F₃N₂O₂
Molecular Mass
341.1132696
Exact Mass
339.99931756
Charge
0
InChI
InChI=1S/C12H9Cl2F3N2O2/c1-19-11(7(5-20)10(18-19)12(15,16)17)21-9-3-2-6(13)4-8(9)14/h2-4,20H,5H2,1H3
InChIKey
UNTXYNQDAUADSA-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Oc2ccc(cc2Cl)Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(nn1C)C(F)(F)F)CO)Oc1ccc(cc1Cl)Cl
Calculated Properties
JChem
Acid pKa
13.907213
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.695122
LogD (pH = 7.4)
3.6951222
Log P
3.6951225
Molar Refractivity
82.4827
Polarizability
26.91476
Polar Surface Area
47.28
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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