Molecule

ID:62630

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂O₂S
Molecular Mass
333.24458
Exact Mass
332.01941079
Charge
0
InChI
InChI=1S/C12H17BrN2O2S/c1-18(16,17)15-7-5-10(6-8-15)9-11-3-2-4-12(13)14-11/h2-4,10H,5-9H2,1H3
InChIKey
IRSKMCURNATGRH-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)CC1CCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCC(Cc2nc(Br)ccc2)CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2582563
LogD (pH = 7.4)
1.2583771
Log P
1.2583786
Molar Refractivity
75.1312
Polarizability
29.749716
Polar Surface Area
50.27
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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