Molecule

ID:7856

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(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChIKey
HLNPVFSCAMKIOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1Cl)Cl
Isomeric Smiles
c1c(cc(c(c1)CCC(=O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.5863943
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3551722
LogD (pH = 7.4)
-0.08408694
Log P
3.263652
Molar Refractivity
51.5762
Polarizability
20.18988
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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