Molecule

ID:41915

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂S₂
Molecular Mass
244.33532
Exact Mass
244.01289027
Charge
0
InChI
InChI=1S/C12H8N2S2/c15-12-13-6-5-9(14-12)11-7-8-3-1-2-4-10(8)16-11/h1-7H,(H,13,14,15)
InChIKey
JNFPKKUBHFIIGS-UHFFFAOYSA-N
Canonic Smiles
Sc1nccc(n1)c1cc2c(s1)cccc2
Isomeric Smiles
c1(sc2c(c1)cccc2)c1nc(ncc1)S
Calculated Properties
JChem
Acid pKa
9.714849
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7275078
LogD (pH = 7.4)
3.7255156
Log P
3.7275352
Molar Refractivity
68.5665
Polarizability
28.810163
Polar Surface Area
25.78
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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