Molecule

ID:89669

General Information
Structure
Molecular Formula
C₂₁H₁₄Br₄O₅S
Molecular Mass
698.01386
Exact Mass
693.72954255
Charge
0
InChI
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKey
FRPHFZCDPYBUAU-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1C)Br)O
Isomeric Smiles
O1C(c2c(cccc2)S1(=O)=O)(c1cc(c(c(c1C)Br)O)Br)c1cc(c(c(c1C)Br)O)Br
Calculated Properties
JChem
Acid pKa
6.5694385
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
8.174579
LogD (pH = 7.4)
6.9485455
Log P
8.210546
Molar Refractivity
134.6904
Polarizability
52.033035
Polar Surface Area
83.83
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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