Molecule

ID:25676

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂O₃
Molecular Mass
235.06402
Exact Mass
233.98504948
Charge
0
InChI
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)
InChIKey
LDRYOEIGQCIMEK-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1cc(Cl)ccc1Cl
Isomeric Smiles
c1(OC(C(=O)O)C)cc(ccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
2.9498622
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5623648
LogD (pH = 7.4)
-0.4098376
Log P
3.0704114
Molar Refractivity
52.7093
Polarizability
20.946106
Polar Surface Area
46.53
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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