Molecule

ID:79795

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClO₄
Molecular Mass
226.61318
Exact Mass
226.00328638
Charge
0
InChI
InChI=1S/C10H7ClO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
InChIKey
REKRWOUHJMMFBQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Cl)CC(=O)C(=O)O
Isomeric Smiles
O=C(C(=O)CC(=O)c1ccc(cc1)Cl)O
Calculated Properties
JChem
Acid pKa
2.523415
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5535821
LogD (pH = 7.4)
-1.1939921
Log P
2.3163862
Molar Refractivity
52.9557
Polarizability
20.341198
Polar Surface Area
71.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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