Molecule

ID:62700

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)15-4-2-3-10(9-15)5-11-6-12(13)8-14-7-11/h6-8,10H,2-5,9H2,1H3
InChIKey
SOFYLIWRBMELKK-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)CC1CCCN(C1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CC(Cc2cc(Br)cnc2)CCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2546673
LogD (pH = 7.4)
1.2568663
Log P
1.2568944
Molar Refractivity
74.6358
Polarizability
29.76896
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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