Molecule

ID:83306

General Information
Structure
Molecular Formula
C₁₁H₈Cl₂O₃
Molecular Mass
259.08542
Exact Mass
257.98504948
Charge
0
InChI
InChI=1S/C11H8Cl2O3/c1-6-2-4-7(5-3-6)10(14)8(12)9(13)11(15)16/h2-5H,1H3,(H,15,16)
InChIKey
VCMCBBIKYGLVQC-UHFFFAOYSA-N
Canonic Smiles
O=C(/C(=C(/C(=O)O)\Cl)/Cl)c1ccc(cc1)C
Isomeric Smiles
O=C(c1ccc(cc1)C)/C(=C(/C(=O)O)\Cl)/Cl
Calculated Properties
JChem
Acid pKa
2.2343595
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.07237564
LogD (pH = 7.4)
-0.51489687
Log P
3.0046508
Molar Refractivity
63.0479
Polarizability
23.590008
Polar Surface Area
54.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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