Molecule

ID:43865

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₃S
Molecular Mass
334.22934
Exact Mass
333.00342638
Charge
0
InChI
InChI=1S/C12H16BrNO3S/c13-11-1-3-12(4-2-11)18(16,17)14-7-5-10(9-15)6-8-14/h1-4,10,15H,5-9H2
InChIKey
AZBDTJVXMGXSBX-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
S(=O)(=O)(N1CCC(CC1)CO)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
15.467058
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5740417
LogD (pH = 7.4)
1.5740417
Log P
1.5740417
Molar Refractivity
74.1744
Polarizability
29.433434
Polar Surface Area
57.61
Rotatable Bonds
2
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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