Molecule

ID:13645

General Information
Structure
Molecular Formula
C₁₁H₁₅BrClNO₂S
Molecular Mass
340.6643
Exact Mass
338.96953941
Charge
0
InChI
InChI=1S/C11H14BrNO2S.ClH/c12-9-1-3-10(4-2-9)16(14,15)11-5-7-13-8-6-11;/h1-4,11,13H,5-8H2;1H
InChIKey
YGESRTIVVNWGKU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)C1CCNCC1.Cl
Isomeric Smiles
N1CCC(CC1)S(=O)(=O)c1ccc(cc1)Br.Cl
Calculated Properties
JChem
Acid pKa
19.96997
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5572845
LogD (pH = 7.4)
-0.17696458
Log P
1.5304435
Molar Refractivity
67.6748
Polarizability
27.286303
Polar Surface Area
46.17
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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