Molecule

ID:62741

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₂S₂
Molecular Mass
325.24572
Exact Mass
323.96018167
Charge
0
InChI
InChI=1S/C9H13BrN2O2S2/c1-16(13,14)12-4-2-3-7(6-12)9-11-5-8(10)15-9/h5,7H,2-4,6H2,1H3
InChIKey
IPLGFQBIMOOGRE-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(s1)C1CCCN(C1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CC(c2sc(cn2)Br)CCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0542911
LogD (pH = 7.4)
1.0543181
Log P
1.0543183
Molar Refractivity
65.9343
Polarizability
26.83266
Polar Surface Area
50.27
Rotatable Bonds
1
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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