Molecule

ID:25663

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂O₃
Molecular Mass
221.03744
Exact Mass
219.96939941
Charge
0
InChI
InChI=1S/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
YVPLLFUCNGVUAY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(Cl)ccc1Cl
Isomeric Smiles
c1(cc(ccc1Cl)Cl)OCC(=O)O
Calculated Properties
JChem
Acid pKa
2.812053
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.12874912
LogD (pH = 7.4)
-0.99144155
Log P
2.5016472
Molar Refractivity
48.2154
Polarizability
19.132814
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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