Molecule

ID:56510

General Information
Structure
Molecular Formula
C₁₆H₈Cl₃NO
Molecular Mass
336.59982
Exact Mass
334.96714692
Charge
0
InChI
InChI=1S/C16H8Cl3NO/c17-9-5-6-14-11(7-9)12(16(19)21)8-15(20-14)10-3-1-2-4-13(10)18/h1-8H
InChIKey
IOKRDTOHSDDZOW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(cc(n2)c1ccccc1Cl)C(=O)Cl
Isomeric Smiles
c1(nc2c(c(c1)C(=O)Cl)cc(cc2)Cl)c1c(Cl)cccc1
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
35.374924
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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