Molecule

ID:32247

General Information
Structure
Molecular Formula
C₁₂H₁₅BrN₂O₄S
Molecular Mass
363.2275
Exact Mass
361.99358997
Charge
0
InChI
InChI=1S/C12H15BrN2O4S/c13-9-12(16)14-10-1-3-11(4-2-10)20(17,18)15-5-7-19-8-6-15/h1-4H,5-9H2,(H,14,16)
InChIKey
SUNUGFLCGPWMJJ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
12.878857
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7686777
LogD (pH = 7.4)
0.76867634
Log P
0.7686777
Molar Refractivity
79.6835
Polarizability
30.742176
Polar Surface Area
75.71
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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