Molecule

ID:22209

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂S
Molecular Mass
236.71902
Exact Mass
236.03862635
Charge
0
InChI
InChI=1S/C8H12N2O2S.ClH/c1-6-5-7(13(2,11)12)3-4-8(6)10-9;/h3-5,10H,9H2,1-2H3;1H
InChIKey
ASYDJZFOWJJWGM-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1C)S(=O)(=O)C.Cl
Isomeric Smiles
c1c(ccc(c1C)NN)S(=O)(=O)C.Cl
Calculated Properties
JChem
Acid pKa
18.439972
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.65088624
LogD (pH = 7.4)
0.7176964
Log P
0.71861833
Molar Refractivity
54.8095
Polarizability
20.647783
Polar Surface Area
72.19
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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