Molecule

ID:41396

General Information
Structure
Molecular Formula
C₁₁H₈Cl₂O₄
Molecular Mass
275.08482
Exact Mass
273.9799641
Charge
0
InChI
InChI=1S/C11H8Cl2O4/c1-17-11(16)10(15)5-9(14)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3
InChIKey
WKHLTIOERAWZTL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
C(=O)(CC(=O)c1cc(c(cc1)Cl)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.744315
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.299411
LogD (pH = 7.4)
3.280448
Log P
3.2996583
Molar Refractivity
62.5296
Polarizability
24.38005
Polar Surface Area
60.44
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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