Molecule

ID:34429

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂S
Molecular Mass
236.71902
Exact Mass
236.03862635
Charge
0
InChI
InChI=1S/C8H12N2O2S.ClH/c9-6-7-13(11,12)10-8-4-2-1-3-5-8;/h1-5,10H,6-7,9H2;1H
InChIKey
WSKIOJNFIPWWEC-UHFFFAOYSA-N
Canonic Smiles
NCCS(=O)(=O)Nc1ccccc1.Cl
Isomeric Smiles
NCCS(=O)(=O)Nc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
9.642886
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.9820063
LogD (pH = 7.4)
-1.3769647
Log P
-0.51036036
Molar Refractivity
50.8148
Polarizability
20.851498
Polar Surface Area
72.19
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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