Molecule

ID:102319

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₀Br₄O₅S
Molecular Mass
669.9607
Exact Mass
665.69824242
Charge
0
InChI
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKey
UDSAIICHUKSCKT-UHFFFAOYSA-N
Canonic Smiles
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O
Isomeric Smiles
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(O)c(Br)c1
Calculated Properties
JChem
Acid pKa
6.4071875
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
7.131941
LogD (pH = 7.4)
5.671823
Log P
7.1837025
Molar Refractivity
124.608
Polarizability
48.59478
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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