Molecule

ID:116088

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S₂
Molecular Mass
268.35518
Exact Mass
268.03401963
Charge
0
InChI
InChI=1S/C11H12N2O2S2/c1-13(6-10(14)15)11-12-8-4-3-7(16-2)5-9(8)17-11/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
CZTDVFUKPUINPE-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc2c(c1)sc(n2)N(CC(=O)O)C
Isomeric Smiles
c1(nc2c(s1)cc(SC)cc2)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.2354345
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6989613
LogD (pH = 7.4)
-0.01640002
Log P
2.8559363
Molar Refractivity
69.8741
Polarizability
27.679104
Polar Surface Area
53.43
Rotatable Bonds
4
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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