Molecule

ID:32245

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₃S
Molecular Mass
347.2281
Exact Mass
345.99867535
Charge
0
InChI
InChI=1S/C12H15BrN2O3S/c13-9-12(16)14-10-3-5-11(6-4-10)19(17,18)15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)
InChIKey
WECDKIZZGIBRKI-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
12.879602
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3929756
LogD (pH = 7.4)
1.3929743
Log P
1.3929756
Molar Refractivity
78.15
Polarizability
29.972374
Polar Surface Area
66.48
Rotatable Bonds
3
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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