Molecule

ID:29076

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄Cl₃NO
Molecular Mass
330.63676
Exact Mass
329.01409711
Charge
0
InChI
InChI=1S/C15H14Cl3NO/c1-2-20-15-6-4-3-5-10(15)9-19-14-8-12(17)11(16)7-13(14)18/h3-8,19H,2,9H2,1H3
InChIKey
HAJLDMMDKBREGC-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1CNc1cc(Cl)c(cc1Cl)Cl
Isomeric Smiles
c1c(c(cc(c1Cl)Cl)Cl)NCc1c(OCC)cccc1
Calculated Properties
JChem
Acid pKa
16.781298
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.181629
LogD (pH = 7.4)
5.181766
Log P
5.181768
Molar Refractivity
86.4906
Polarizability
32.911858
Polar Surface Area
21.26
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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