Molecule

ID:85274

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈Cl₃NO₂
Molecular Mass
422.73212
Exact Mass
421.04031186
Charge
0
InChI
InChI=1S/C21H18Cl3NO2/c1-20(2,3)17-16(23)18(26)21(24,13-7-5-4-6-8-13)19(27)25(17)15-11-9-14(22)10-12-15/h4-12H,1-3H3
InChIKey
DJKWFDAABPEIBS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)N1C(=C(Cl)C(=O)C(C1=O)(Cl)c1ccccc1)C(C)(C)C
Isomeric Smiles
N1(c2ccc(cc2)Cl)C(=O)C(c2ccccc2)(Cl)C(=O)C(=C1C(C)(C)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.2217317
LogD (pH = 7.4)
6.2217317
Log P
6.2217317
Molar Refractivity
110.0716
Polarizability
42.34816
Polar Surface Area
37.38
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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