Molecule

ID:22592

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrN₂O₂S
Molecular Mass
347.27116
Exact Mass
346.03506086
Charge
0
InChI
InChI=1S/C13H19BrN2O2S/c1-10-8-13(19(2,17)18)11(14)9-12(10)16-6-3-4-15-5-7-16/h8-9,15H,3-7H2,1-2H3
InChIKey
IGYSNLMZXSZNPQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(cc1N1CCNCCC1)Br)S(=O)(=O)C
Isomeric Smiles
N1(CCNCCC1)c1c(cc(c(c1)Br)S(=O)(=O)C)C
Calculated Properties
JChem
Acid pKa
19.68874
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4335569
LogD (pH = 7.4)
-0.2821238
Log P
1.7278036
Molar Refractivity
82.775
Polarizability
32.02722
Polar Surface Area
49.41
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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