Molecule

ID:82046

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂N₂S₂
Molecular Mass
320.43128
Exact Mass
320.04419039
Charge
0
InChI
InChI=1S/C18H12N2S2/c1-5-13-7-3-11-19-17(13)15(9-1)21-22-16-10-2-6-14-8-4-12-20-18(14)16/h1-12H
InChIKey
ZGPTTYFYQZTJQN-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(n1)c(ccc2)SSc1cccc2c1nccc2
Isomeric Smiles
S(c1c2ncccc2ccc1)Sc1c2ncccc2ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.883264
LogD (pH = 7.4)
4.888981
Log P
4.8890543
Molar Refractivity
90.3028
Polarizability
39.44827
Polar Surface Area
25.78
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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