Molecule

ID:55136

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₂NO₂S
Molecular Mass
256.14944
Exact Mass
254.98875496
Charge
0
InChI
InChI=1S/C8H10ClNO2S.ClH/c9-7-1-3-8(4-2-7)13(11,12)6-5-10;/h1-4H,5-6,10H2;1H
InChIKey
DMFNQQKPMRHTIO-UHFFFAOYSA-N
Canonic Smiles
NCCS(=O)(=O)c1ccc(cc1)Cl.Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)CCN.Cl
Calculated Properties
JChem
Acid pKa
19.286388
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7137341
LogD (pH = 7.4)
-0.029408384
Log P
0.77280444
Molar Refractivity
52.3196
Polarizability
21.583248
Polar Surface Area
60.16
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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