Molecule

ID:27417

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O₂S
Molecular Mass
234.70314
Exact Mass
234.02297628
Charge
0
InChI
InChI=1S/C8H11ClN2O2S/c1-5-4-8(14(12,13)11-10)6(2)3-7(5)9/h3-4,11H,10H2,1-2H3
InChIKey
DQBLKJSFJAFTAG-UHFFFAOYSA-N
Canonic Smiles
NNS(=O)(=O)c1cc(C)c(cc1C)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1C)Cl)C)NN
Calculated Properties
JChem
Acid pKa
9.712678
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9138229
LogD (pH = 7.4)
1.9283571
Log P
1.9136883
Molar Refractivity
57.5872
Polarizability
22.499172
Polar Surface Area
72.19
Rotatable Bonds
1
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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