Molecule

ID:75527

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₂S
Molecular Mass
293.18072
Exact Mass
291.98811067
Charge
0
InChI
InChI=1S/C9H13BrN2O2S/c1-3-12(4-2)15(13,14)9-5-8(10)6-11-7-9/h5-7H,3-4H2,1-2H3
InChIKey
DMCLRSISAMTJLN-UHFFFAOYSA-N
Canonic Smiles
CCN(S(=O)(=O)c1cncc(c1)Br)CC
Isomeric Smiles
O=S(=O)(c1cc(cnc1)Br)N(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2913245
LogD (pH = 7.4)
1.2913249
Log P
1.2913249
Molar Refractivity
62.9724
Polarizability
24.99885
Polar Surface Area
50.27
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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