Molecule

ID:100005

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃Cl₂F₃N₂O₂
Molecular Mass
393.1878296
Exact Mass
392.03061769
Charge
0
InChI
InChI=1S/C16H13Cl2F3N2O2/c17-7-1-2-14(24)23-11-3-5-12(6-4-11)25-15-13(18)8-10(9-22-15)16(19,20)21/h3-6,8-9H,1-2,7H2,(H,23,24)
InChIKey
MBPREUYVDYBMEL-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(=O)Nc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)NC(=O)CCCCl
Calculated Properties
JChem
Acid pKa
14.543452
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.6329393
LogD (pH = 7.4)
4.6329393
Log P
4.6329393
Molar Refractivity
90.3045
Polarizability
33.349598
Polar Surface Area
51.22
Rotatable Bonds
7
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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