Molecule

ID:66251

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂O₃
Molecular Mass
221.03744
Exact Mass
219.96939941
Charge
0
InChI
InChI=1S/C8H4Cl2O2.H2O/c9-6-2-1-5(3-7(6)10)8(12)4-11;/h1-4H;1H2
InChIKey
YRKFCECYASAEIY-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1ccc(c(c1)Cl)Cl.O
Isomeric Smiles
C(=O)(C=O)c1cc(c(cc1)Cl)Cl.O
Calculated Properties
JChem
Acid pKa
14.168725
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8286533
LogD (pH = 7.4)
2.8286533
Log P
2.8286533
Molar Refractivity
46.9267
Polarizability
18.013317
Polar Surface Area
34.14
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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