Molecule

ID:81702

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₂N₄O₂S
Molecular Mass
347.22028
Exact Mass
346.005802
Charge
0
InChI
InChI=1S/C12H12Cl2N4O2S/c1-8-9(12(14)18(2)16-8)7-15-17-21(19,20)11-6-4-3-5-10(11)13/h3-7,17H,1-2H3
InChIKey
CMOLZFOWNMCAMW-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1/C=N/NS(=O)(=O)c1ccccc1Cl)Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(cccc1)Cl)N/N=C/c1c(n(C)nc1C)Cl
Calculated Properties
JChem
Acid pKa
8.509252
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2036986
LogD (pH = 7.4)
2.380313
Log P
2.2008555
Molar Refractivity
94.4206
Polarizability
32.04575
Polar Surface Area
76.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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