Molecule

ID:26455

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁Cl₂NO₂S
Molecular Mass
316.20294
Exact Mass
314.98875496
Charge
0
InChI
InChI=1S/C13H11Cl2NO2S/c1-6-10(8-4-3-7(14)5-9(8)15)11(12(16)19-6)13(17)18-2/h3-5H,16H2,1-2H3
InChIKey
KIJVPNHXXRFTSA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc(c1c1ccc(cc1Cl)Cl)C
Isomeric Smiles
c1(c(c(sc1N)C)c1c(cc(cc1)Cl)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.47732
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.2454104
LogD (pH = 7.4)
5.2454104
Log P
5.2454104
Molar Refractivity
78.8515
Polarizability
31.042917
Polar Surface Area
52.32
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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