Molecule

ID:26785

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂S₂
Molecular Mass
311.21914
Exact Mass
309.9445316
Charge
0
InChI
InChI=1S/C8H11BrN2O2S2/c9-7-1-2-8(14-7)15(12,13)11-5-3-10-4-6-11/h1-2,10H,3-6H2
InChIKey
HTOPNGXLBAAAHQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)S(=O)(=O)N1CCNCC1
Isomeric Smiles
S(=O)(=O)(c1sc(cc1)Br)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.28972006
LogD (pH = 7.4)
1.1733106
Log P
1.3718868
Molar Refractivity
61.8131
Polarizability
25.520683
Polar Surface Area
49.41
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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