Molecule

ID:121651

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₂S
Molecular Mass
289.8214
Exact Mass
289.09032757
Charge
0
InChI
InChI=1S/C13H19NO2S.ClH/c15-17(16,13-7-2-1-3-8-13)11-9-12-6-4-5-10-14-12;/h1-3,7-8,12,14H,4-6,9-11H2;1H
InChIKey
FJFJGTRBADYNMP-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccccc1)CCC1CCCCN1.Cl
Isomeric Smiles
S(=O)(=O)(CCC1NCCCC1)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
19.692736
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5880854
LogD (pH = 7.4)
-0.42845488
Log P
1.5714331
Molar Refractivity
69.3806
Polarizability
28.15014
Polar Surface Area
46.17
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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