Molecule

ID:43507

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₃S
Molecular Mass
334.22934
Exact Mass
333.00342638
Charge
0
InChI
InChI=1S/C12H16BrNO3S/c13-11-3-5-12(6-4-11)18(16,17)14-7-1-2-10(8-14)9-15/h3-6,10,15H,1-2,7-9H2
InChIKey
PLEKJKQHXJCQQW-UHFFFAOYSA-N
Canonic Smiles
OCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
S(=O)(=O)(N1CC(CO)CCC1)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
15.429002
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6155984
LogD (pH = 7.4)
1.6155984
Log P
1.6155984
Molar Refractivity
74.0756
Polarizability
29.433432
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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