Molecule

ID:56545

General Information
Structure
Molecular Formula
C₁₆H₈Cl₃NO
Molecular Mass
336.59982
Exact Mass
334.96714692
Charge
0
InChI
InChI=1S/C16H8Cl3NO/c17-12-6-2-1-4-10(12)14-8-11(16(19)21)9-5-3-7-13(18)15(9)20-14/h1-8H
InChIKey
PLPRQGVAXSEWLF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c(cc(c2c1c(Cl)ccc2)C(=O)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
35.401043
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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