Molecule
ID:39828
General Information
Molecular Formula
C₂₁H₁₈Cl₂O₃
Molecular Mass
389.27182
Exact Mass
388.0632998
Charge
0
InChI
InChI=1S/C21H18Cl2O3/c1-2-26-21(25)20-18(14-5-9-17(23)10-6-14)11-15(12-19(20)24)13-3-7-16(22)8-4-13/h3-10,12,18,20H,2,11H2,1H3
InChIKey
VTXYDRYEGXEPOA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1C(=O)C=C(CC1c1ccc(cc1)Cl)c1ccc(cc1)Cl
Isomeric Smiles
C1(C(=O)C=C(CC1c1ccc(cc1)Cl)c1ccc(cc1)Cl)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.357207
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.101543
LogD (pH = 7.4)
6.101538
Log P
5.86821
Molar Refractivity
103.7803
Polarizability
40.16863
Polar Surface Area
43.37
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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