Molecule

ID:79912

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂O₂
Molecular Mass
219.06462
Exact Mass
217.99013486
Charge
0
InChI
InChI=1S/C9H8Cl2O2/c1-2-8(12)6-3-5(10)4-7(11)9(6)13/h3-4,13H,2H2,1H3
InChIKey
OYUBSDJHAZSFHZ-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cc(Cl)cc(c1O)Cl
Isomeric Smiles
O=C(c1cc(cc(c1O)Cl)Cl)CC
Calculated Properties
JChem
Acid pKa
8.142251
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7849731
LogD (pH = 7.4)
3.7143807
Log P
3.7859533
Molar Refractivity
52.6782
Polarizability
20.345442
Polar Surface Area
37.3
Rotatable Bonds
2
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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