Molecule

ID:60639

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NS₃
Molecular Mass
265.41744
Exact Mass
265.00536236
Charge
0
InChI
InChI=1S/C12H11NS3/c1-12(2)10-9(11(14)16-15-10)7-5-3-4-6-8(7)13-12/h3-6,13H,1-2H3
InChIKey
QAHMULIRAAEXKJ-UHFFFAOYSA-N
Canonic Smiles
S=c1ssc2c1c1ccccc1NC2(C)C
Isomeric Smiles
c12c(ssc1=S)C(Nc1c2cccc1)(C)C
Calculated Properties
JChem
Acid pKa
17.1884
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6568913
LogD (pH = 7.4)
3.6581125
Log P
3.658128
Molar Refractivity
80.809
Polarizability
30.558466
Polar Surface Area
12.03
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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