Molecule

ID:109366

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₂Br₂O₅S
Molecular Mass
512.16858
Exact Mass
509.87721848
Charge
0
InChI
InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
InChIKey
OYCLSQDXZMROJK-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)Br)O
Isomeric Smiles
Oc1ccc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)c(Br)c1
Calculated Properties
JChem
Acid pKa
7.7741857
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.6439056
LogD (pH = 7.4)
5.4809685
Log P
5.6461973
Molar Refractivity
109.3624
Polarizability
42.433525
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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