Molecule

ID:41801

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrO₄S
Molecular Mass
347.2248
Exact Mass
345.98744196
Charge
0
InChI
InChI=1S/C13H15BrO4S/c1-3-17-12(15)10(13(16)18-4-2)7-11-9(8-14)5-6-19-11/h5-7H,3-4,8H2,1-2H3
InChIKey
ADBJZPBDGYLFRT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=Cc1sccc1CBr)C(=O)OCC
Isomeric Smiles
C(=Cc1c(ccs1)CBr)(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8810189
LogD (pH = 7.4)
3.8810189
Log P
3.8810189
Molar Refractivity
77.9099
Polarizability
29.786642
Polar Surface Area
52.6
Rotatable Bonds
8
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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