Molecule

ID:53808

General Information
Structure
MolImage
Molecular Formula
C₅H₄Cl₂N₂O₂S
Molecular Mass
227.06846
Exact Mass
225.93705374
Charge
0
InChI
InChI=1S/C5H4Cl2N2O2S/c6-3-1-4(12(7,10)11)5(8)9-2-3/h1-2H,(H2,8,9)
InChIKey
DMEATHTWRKQAJZ-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)S(=O)(=O)Cl)N
Isomeric Smiles
S(=O)(=O)(c1c(ncc(c1)Cl)N)Cl
Calculated Properties
JChem
Acid pKa
16.915506
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0714492
LogD (pH = 7.4)
1.0714526
Log P
1.0714526
Molar Refractivity
47.914
Polarizability
18.732336
Polar Surface Area
73.05
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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