Molecule

ID:78271

General Information
Structure
Molecular Formula
C₁₀H₈Cl₂O₂
Molecular Mass
231.07532
Exact Mass
229.99013486
Charge
0
InChI
InChI=1S/C10H8Cl2O2/c11-7-2-1-3-8(12)9(7)5-4-6(5)10(13)14/h1-3,5-6H,4H2,(H,13,14)
InChIKey
UJOYJHSCWRJSST-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC1c1c(Cl)cccc1Cl
Isomeric Smiles
O=C(C1C(C1)c1c(cccc1Cl)Cl)O
Calculated Properties
JChem
Acid pKa
3.5488012
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2406515
LogD (pH = 7.4)
-0.17486598
Log P
3.1853628
Molar Refractivity
54.2961
Polarizability
21.30891
Polar Surface Area
37.3
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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