Molecule

ID:42067

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClO₃
Molecular Mass
288.72562
Exact Mass
288.05532196
Charge
0
InChI
InChI=1S/C16H13ClO3/c17-13-8-4-7-12(9-13)14(16(19)20)10-15(18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,19,20)
InChIKey
JPDTZXQICAHODL-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)C(C(=O)O)CC(=O)c1ccccc1
Isomeric Smiles
C(CC(=O)c1ccccc1)(C(=O)O)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
3.9482715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0773866
LogD (pH = 7.4)
0.4486066
Log P
3.636591
Molar Refractivity
76.8284
Polarizability
29.721008
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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