Molecule
ID:85275
General Information
Molecular Formula
C₂₀H₁₆Cl₃NO₂
Molecular Mass
408.70554
Exact Mass
407.0246618
Charge
0
InChI
InChI=1S/C20H16Cl3NO2/c1-12(2)17-16(22)18(25)20(23,13-6-4-3-5-7-13)19(26)24(17)15-10-8-14(21)9-11-15/h3-12H,1-2H3
InChIKey
JITSQOKWXVCCCQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)N1C(=C(Cl)C(=O)C(C1=O)(Cl)c1ccccc1)C(C)C
Isomeric Smiles
N1(c2ccc(cc2)Cl)C(=O)C(c2ccccc2)(C(=O)C(=C1C(C)C)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.843731
LogD (pH = 7.4)
5.843731
Log P
5.843731
Molar Refractivity
105.6735
Polarizability
40.514202
Polar Surface Area
37.38
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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