Molecule

ID:78221

General Information
Structure
Molecular Formula
C₁₁H₁₁NS₂
Molecular Mass
221.34174
Exact Mass
221.03329136
Charge
0
InChI
InChI=1S/C11H11NS2/c12-10-3-1-2-4-11(10)14-8-9-5-6-13-7-9/h1-7H,8,12H2
InChIKey
QUGTZMZGSFXNQM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1SCc1ccsc1
Isomeric Smiles
s1cc(cc1)CSc1c(cccc1)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.169613
LogD (pH = 7.4)
3.1736228
Log P
3.173674
Molar Refractivity
65.2849
Polarizability
24.59809
Polar Surface Area
26.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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