Molecule

ID:56543

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈Cl₃NO
Molecular Mass
336.59982
Exact Mass
334.96714692
Charge
0
InChI
InChI=1S/C16H8Cl3NO/c17-10-4-1-3-9(7-10)14-8-12(16(19)21)11-5-2-6-13(18)15(11)20-14/h1-8H
InChIKey
JQVPCHNRJOZINA-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c2c(c(cc1c1cc(Cl)ccc1)C(=O)Cl)cccc2Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.562978
LogD (pH = 7.4)
5.5629783
Log P
5.5629783
Molar Refractivity
85.4678
Polarizability
35.38766
Polar Surface Area
29.96
Rotatable Bonds
2
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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