Molecule
ID:10469
General Information
Molecular Formula
C₉H₆Cl₂O₂
Molecular Mass
217.04874
Exact Mass
215.97448479
Charge
0
InChI
InChI=1S/C9H6Cl2O2/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-5,7H
InChIKey
FFKPYMPSYNYNAX-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccc(c(c1)Cl)Cl)C=O
Isomeric Smiles
c1(c(ccc(c1)C(C=O)C=O)Cl)Cl
Calculated Properties
JChem
Acid pKa
0.04178197
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.9602755
LogD (pH = 7.4)
-0.962629
Log P
2.2365298
Molar Refractivity
51.4161
Polarizability
19.846127
Polar Surface Area
34.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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