Molecule

ID:87309

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈ClN₃O₂S
Molecular Mass
291.79752
Exact Mass
291.08082551
Charge
0
InChI
InChI=1S/C11H17N3O2S.ClH/c1-17(15,16)13-10-4-2-3-5-11(10)14-8-6-12-7-9-14;/h2-5,12-13H,6-9H2,1H3;1H
InChIKey
WWZJYEBQRPWIKX-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)Nc1ccccc1N1CCNCC1.Cl
Isomeric Smiles
N1(c2c(cccc2)NS(=O)(=O)C)CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
10.258302
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0794222
LogD (pH = 7.4)
-1.553607
Log P
-0.28256997
Molar Refractivity
67.9252
Polarizability
26.79001
Polar Surface Area
61.44
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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