Molecule

ID:32254

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁BrN₂O₃S
Molecular Mass
389.30784
Exact Mass
388.04562554
Charge
0
InChI
InChI=1S/C15H21BrN2O3S/c1-18(13-5-3-2-4-6-13)22(20,21)14-9-7-12(8-10-14)17-15(19)11-16/h7-10,13H,2-6,11H2,1H3,(H,17,19)
InChIKey
DBUOTKQANPYLGL-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N(C1CCCCC1)C
Isomeric Smiles
S(=O)(=O)(N(C1CCCCC1)C)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
12.879602
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7864487
LogD (pH = 7.4)
2.7864473
Log P
2.7864487
Molar Refractivity
91.6232
Polarizability
35.416332
Polar Surface Area
66.48
Rotatable Bonds
4
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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