Molecule

ID:43874

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂O₂
Molecular Mass
217.04874
Exact Mass
215.97448479
Charge
0
InChI
InChI=1S/C9H6Cl2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
InChIKey
LYYBVUOVYNSRSE-DAFODLJHSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(Cl)ccc1Cl
Isomeric Smiles
C(=C\C(=O)O)/c1c(ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.420747
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2764541
LogD (pH = 7.4)
-0.053401824
Log P
3.3441756
Molar Refractivity
52.6695
Polarizability
20.006517
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
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Molecule Details
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References
Bioactivity
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