Molecule

ID:42069

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂Cl₂O₃
Molecular Mass
323.17068
Exact Mass
322.0163496
Charge
0
InChI
InChI=1S/C16H12Cl2O3/c17-12-6-4-10(5-7-12)15(19)9-14(16(20)21)11-2-1-3-13(18)8-11/h1-8,14H,9H2,(H,20,21)
InChIKey
QRFWYVKMJFYDEZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)CC(c1cccc(c1)Cl)C(=O)O
Isomeric Smiles
C(C(C(=O)O)c1cc(ccc1)Cl)C(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.7648447
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.50448
LogD (pH = 7.4)
0.96246064
Log P
4.240636
Molar Refractivity
81.6332
Polarizability
31.627676
Polar Surface Area
54.37
Rotatable Bonds
5
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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