Molecule

ID:91188

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃S
Molecular Mass
263.10838
Exact Mass
261.92992708
Charge
0
InChI
InChI=1S/C8H7BrO3S/c1-2-12-8(11)7(10)5-3-4-6(9)13-5/h3-4H,2H2,1H3
InChIKey
PMBGHMBDWGNJJE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)c1ccc(s1)Br
Isomeric Smiles
s1c(ccc1C(=O)C(=O)OCC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0741527
LogD (pH = 7.4)
3.0741527
Log P
3.0741527
Molar Refractivity
51.446
Polarizability
20.317444
Polar Surface Area
43.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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