Molecule

ID:95364

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈Cl₃F₃N₂O₂
Molecular Mass
411.5904296
Exact Mass
409.96034521
Charge
0
InChI
InChI=1S/C15H8Cl3F3N2O2/c16-12(13(17)18)14(24)23-9-4-5-11(22-7-9)25-10-3-1-2-8(6-10)15(19,20)21/h1-7H,(H,23,24)
InChIKey
AZYBEZXWVNRLEX-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1ccc(nc1)Oc1cccc(c1)C(F)(F)F)Cl)Cl
Isomeric Smiles
N(c1ccc(nc1)Oc1cccc(c1)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.925905
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8654356
LogD (pH = 7.4)
4.865438
Log P
4.865451
Molar Refractivity
101.1307
Polarizability
33.219673
Polar Surface Area
51.22
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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