Molecule

ID:86758

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀Cl₂O₂
Molecular Mass
221.0805
Exact Mass
220.00578492
Charge
0
InChI
InChI=1S/C9H10Cl2O2/c1-6(5-12)13-9-3-2-7(10)4-8(9)11/h2-4,6,12H,5H2,1H3
InChIKey
LAZNUAGYLOVVPE-UHFFFAOYSA-N
Canonic Smiles
OCC(Oc1ccc(cc1Cl)Cl)C
Isomeric Smiles
O(c1c(cc(cc1)Cl)Cl)C(CO)C
Calculated Properties
JChem
Acid pKa
14.6677685
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7501369
LogD (pH = 7.4)
2.7501369
Log P
2.7501369
Molar Refractivity
52.8419
Polarizability
20.965405
Polar Surface Area
29.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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