Molecule

ID:101480

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClNO₂S
Molecular Mass
261.76824
Exact Mass
261.05902744
Charge
0
InChI
InChI=1S/C11H15NO2S.ClH/c13-11(14)9-3-5-12(6-4-9)8-10-2-1-7-15-10;/h1-2,7,9H,3-6,8H2,(H,13,14);1H
InChIKey
PBFWATHEIQTDPS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1cccs1.Cl
Isomeric Smiles
C(=O)(C1CCN(Cc2sccc2)CC1)O.Cl
Calculated Properties
JChem
Acid pKa
4.417905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.85273457
LogD (pH = 7.4)
-0.8299839
Log P
-0.8272471
Molar Refractivity
59.8725
Polarizability
23.199972
Polar Surface Area
40.54
Rotatable Bonds
3
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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