Molecule
ID:57854
General Information
Molecular Formula
C₈H₆Cl₂O₃
Molecular Mass
221.03744
Exact Mass
219.96939941
Charge
0
InChI
InChI=1S/C8H6Cl2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKey
AUVSCSCAPKFMEK-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)cc(cc1C(=O)O)Cl
Isomeric Smiles
c1c(cc(c(c1C(=O)O)OC)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.353204
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.54899466
LogD (pH = 7.4)
-0.73302937
Log P
2.6812468
Molar Refractivity
49.387
Polarizability
19.111633
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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