Molecule

ID:76071

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₃NO₂
Molecular Mass
302.54054
Exact Mass
300.94641148
Charge
0
InChI
InChI=1S/C12H6Cl3NO2/c13-6-1-2-7(9(14)5-6)10-4-3-8(12(17)18)11(15)16-10/h1-5H,(H,17,18)
InChIKey
WLYFGNGVTNENPV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1ccc(c(n1)Cl)C(=O)O
Isomeric Smiles
n1c(c(ccc1c1ccc(cc1Cl)Cl)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.624685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.606985
LogD (pH = 7.4)
1.1442708
Log P
4.4785433
Molar Refractivity
71.3972
Polarizability
28.469389
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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