Molecule

ID:7858

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂O₂
Molecular Mass
219.06462
Exact Mass
217.99013486
Charge
0
InChI
InChI=1S/C9H8Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChIKey
NHYJRLYFKZYPMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1c(c(cc(c1)CCC(=O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.5824456
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3513645
LogD (pH = 7.4)
-0.08543294
Log P
3.263652
Molar Refractivity
51.5762
Polarizability
20.214529
Polar Surface Area
37.3
Rotatable Bonds
3
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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