Molecule

ID:57144

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂O₂
Molecular Mass
217.04874
Exact Mass
215.97448479
Charge
0
InChI
InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
RRLUFPHCTSFKNR-DUXPYHPUSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)Cl)Cl
Isomeric Smiles
C(=O)(/C=C/c1cc(c(cc1)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
3.4015408
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.258075
LogD (pH = 7.4)
-0.058350146
Log P
3.3441756
Molar Refractivity
52.6695
Polarizability
20.032213
Polar Surface Area
37.3
Rotatable Bonds
2
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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