Molecule

ID:60790

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂OS₂
Molecular Mass
260.33472
Exact Mass
260.00780489
Charge
0
InChI
InChI=1S/C12H8N2OS2/c15-11-10-9(6-7-17-10)13-12(16)14(11)8-4-2-1-3-5-8/h1-7H,(H,13,16)
InChIKey
HTRUBLMPPVBOHG-UHFFFAOYSA-N
Canonic Smiles
Sc1nc2ccsc2c(=O)n1c1ccccc1
Isomeric Smiles
n1(c(=O)c2c(nc1S)ccs2)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.846295
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4094718
LogD (pH = 7.4)
2.5431063
Log P
3.5548677
Molar Refractivity
72.2224
Polarizability
26.52617
Polar Surface Area
32.67
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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