Molecule

ID:71733

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClO₄
Molecular Mass
252.65046
Exact Mass
252.01893645
Charge
0
InChI
InChI=1S/C12H9ClO4/c13-8-1-3-9(4-2-8)16-7-10-5-6-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
MPRKNOQRXNTZGV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OCc1ccc(o1)C(=O)O
Isomeric Smiles
o1c(ccc1C(=O)O)COc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.1123633
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42276204
LogD (pH = 7.4)
-0.6777087
Log P
2.781923
Molar Refractivity
61.4632
Polarizability
23.592285
Polar Surface Area
59.67
Rotatable Bonds
4
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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