Molecule
ID:84165
General Information
Molecular Formula
C₁₁H₁₃Cl₃O₄
Molecular Mass
315.57752
Exact Mass
313.98794194
Charge
0
InChI
InChI=1S/C11H13Cl3O4/c1-16-7-4-6(10(15)11(12,13)14)5-8(17-2)9(7)18-3/h4-5,10,15H,1-3H3
InChIKey
UHIXVEBOAYVCEH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(C(Cl)(Cl)Cl)O
Isomeric Smiles
ClC(C(c1cc(c(c(c1)OC)OC)OC)O)(Cl)Cl
Calculated Properties
JChem
Acid pKa
11.72035
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.367805
LogD (pH = 7.4)
2.3677845
Log P
2.3678052
Molar Refractivity
71.8882
Polarizability
27.91461
Polar Surface Area
47.92
Rotatable Bonds
5
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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