Molecule
ID:79150
General Information
Molecular Formula
C₉H₈Cl₂O₄
Molecular Mass
251.06342
Exact Mass
249.9799641
Charge
0
InChI
InChI=1S/C9H8Cl2O4/c1-14-7-4(10)3-5(11)8(15-2)6(7)9(12)13/h3H,1-2H3,(H,12,13)
InChIKey
JPIAALCEQSLBKF-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)cc(c(c1C(=O)O)OC)Cl
Isomeric Smiles
O=C(c1c(c(cc(c1OC)Cl)Cl)OC)O
Calculated Properties
JChem
Acid pKa
2.9976344
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.058842245
LogD (pH = 7.4)
-0.95129675
Log P
2.5235755
Molar Refractivity
55.8502
Polarizability
21.692
Polar Surface Area
55.76
Rotatable Bonds
3
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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