Molecule

ID:110324

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂S₂
Molecular Mass
248.36708
Exact Mass
248.04419039
Charge
0
InChI
InChI=1S/C12H12N2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2
InChIKey
MERLDGDYUMSLAY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)SSc1ccc(cc1)N
Isomeric Smiles
Nc1ccc(SSc2ccc(N)cc2)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.892153
LogD (pH = 7.4)
2.915589
Log P
2.915893
Molar Refractivity
71.861
Polarizability
28.31939
Polar Surface Area
52.04
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
No Data Available
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Molecule Details
References
Bioactivity
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