Molecule
ID:78807
General Information
Molecular Formula
C₂₆H₁₂Cl₆O₄S
Molecular Mass
633.15408
Exact Mass
629.85874594
Charge
0
InChI
InChI=1S/C26H12Cl6O4S/c27-13-7-9-19(35-25(33)23-15(29)3-1-4-16(23)30)21(11-13)37-22-12-14(28)8-10-20(22)36-26(34)24-17(31)5-2-6-18(24)32/h1-12H
InChIKey
YSANEKFHZYZNII-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(Cl)cccc1Cl)Oc1ccc(cc1Sc1cc(Cl)ccc1OC(=O)c1c(Cl)cccc1Cl)Cl
Isomeric Smiles
S(c1c(ccc(c1)Cl)OC(=O)c1c(cccc1Cl)Cl)c1cc(ccc1OC(=O)c1c(cccc1Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
11.109134
LogD (pH = 7.4)
11.109134
Log P
11.109134
Molar Refractivity
151.1767
Polarizability
58.728386
Polar Surface Area
52.6
Rotatable Bonds
8
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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