Molecule

ID:113149

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NOS₂
Molecular Mass
223.31456
Exact Mass
223.01255591
Charge
0
InChI
InChI=1S/C10H9NOS2/c1-7-3-2-4-8(5-7)11-9(12)6-14-10(11)13/h2-5H,6H2,1H3
InChIKey
SWXZAZUMBRCACD-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)N1C(=S)SCC1=O
Isomeric Smiles
N1(C(=S)SCC1=O)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
17.404032
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0071611
LogD (pH = 7.4)
3.0071611
Log P
3.0071611
Molar Refractivity
63.246
Polarizability
24.628387
Polar Surface Area
20.31
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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