Molecule

ID:32244

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂O₃S
Molecular Mass
361.25468
Exact Mass
360.01432541
Charge
0
InChI
InChI=1S/C13H17BrN2O3S/c14-10-13(17)15-11-4-6-12(7-5-11)20(18,19)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,15,17)
InChIKey
USAOXAKEOXCGSK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
12.879602
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8375443
LogD (pH = 7.4)
1.8375429
Log P
1.8375443
Molar Refractivity
82.751
Polarizability
31.78421
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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