Molecule

ID:22155

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O₃S
Molecular Mass
318.81956
Exact Mass
318.08049116
Charge
0
InChI
InChI=1S/C13H19ClN2O3S/c1-20(18,19)11-2-3-13(12(14)10-11)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9H2,1H3
InChIKey
WVQPINFUIUHSOE-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1Cl)S(=O)(=O)C
Isomeric Smiles
c1c(cc(c(c1)N1CCN(CC1)CCO)Cl)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
15.593066
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5199289
LogD (pH = 7.4)
0.6801819
Log P
0.68266046
Molar Refractivity
81.6374
Polarizability
31.841722
Polar Surface Area
60.85
Rotatable Bonds
4
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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