Molecule

ID:25596

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈Cl₃NO₂
Molecular Mass
352.59922
Exact Mass
350.96206154
Charge
0
InChI
InChI=1S/C16H8Cl3NO2/c17-8-4-5-10(13(19)6-8)14-7-11(16(21)22)9-2-1-3-12(18)15(9)20-14/h1-7H,(H,21,22)
InChIKey
SEKWXYYUEZWSOL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c(c2c(cc(cc2)Cl)Cl)cc(c2c1c(Cl)ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5612173
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7009022
LogD (pH = 7.4)
2.2774956
Log P
5.633693
Molar Refractivity
86.4141
Polarizability
35.857384
Polar Surface Area
50.19
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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