Molecule

ID:91150

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂O
Molecular Mass
189.03864
Exact Mass
187.97957017
Charge
0
InChI
InChI=1S/C8H6Cl2O/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
InChIKey
AVUVSYIYUADCKE-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1cccc(c1)Cl
Isomeric Smiles
ClCC(=O)c1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
15.220191
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6722817
LogD (pH = 7.4)
2.6722817
Log P
2.6722817
Molar Refractivity
46.0188
Polarizability
17.795273
Polar Surface Area
17.07
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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