Molecule

ID:81841

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₄Br₂O₄S
Molecular Mass
580.32866
Exact Mass
577.97620425
Charge
0
InChI
InChI=1S/C25H24Br2O4S/c1-16(2)18-10-12-19(13-11-18)23(26)24(27)25(28)21-6-4-5-7-22(21)31-32(29,30)20-14-8-17(3)9-15-20/h4-16,23-24H,1-3H3
InChIKey
JRHOYCAUOJVCSZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C(=O)C(C(c1ccc(cc1)C(C)C)Br)Br
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)Oc1ccccc1C(=O)C(C(c1ccc(cc1)C(C)C)Br)Br
Calculated Properties
JChem
Acid pKa
14.264385
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
8.0751705
LogD (pH = 7.4)
8.0751705
Log P
8.0751705
Molar Refractivity
134.6668
Polarizability
52.473713
Polar Surface Area
60.44
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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