Molecule

ID:54701

General Information
Structure
MolImage
Molecular Formula
C₁₅H₆Cl₆O₄
Molecular Mass
462.92374
Exact Mass
459.83972475
Charge
0
InChI
InChI=1S/C15H6Cl6O4/c16-6-1-8(18)14(9(19)2-6)24-12(22)5-13(23)25-15-10(20)3-7(17)4-11(15)21/h1-4H,5H2
InChIKey
WYPCGKBOSFOHGU-UHFFFAOYSA-N
Canonic Smiles
O=C(Oc1c(Cl)cc(cc1Cl)Cl)CC(=O)Oc1c(Cl)cc(cc1Cl)Cl
Isomeric Smiles
c1(c(cc(cc1Cl)Cl)Cl)OC(=O)CC(=O)Oc1c(cc(cc1Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.862424
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.9008555
LogD (pH = 7.4)
6.9008408
Log P
6.900856
Molar Refractivity
96.91
Polarizability
38.67818
Polar Surface Area
52.6
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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