Molecule

ID:22579

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂O₂S
Molecular Mass
333.24458
Exact Mass
332.01941079
Charge
0
InChI
InChI=1S/C12H17BrN2O2S/c1-9-7-12(18(2,16)17)10(13)8-11(9)15-5-3-14-4-6-15/h7-8,14H,3-6H2,1-2H3
InChIKey
LQGLNCQPMBCRAE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(cc1N1CCNCC1)Br)S(=O)(=O)C
Isomeric Smiles
N1(CCNCC1)c1c(cc(c(c1)Br)S(=O)(=O)C)C
Calculated Properties
JChem
Acid pKa
19.688581
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2129285
LogD (pH = 7.4)
0.4187381
Log P
1.6678438
Molar Refractivity
77.9096
Polarizability
30.206703
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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