Molecule

ID:40061

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂S₃
Molecular Mass
240.36822
Exact Mass
239.98496127
Charge
0
InChI
InChI=1S/C9H8N2S3/c12-8-10-11-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)
InChIKey
UBLXSSRRVRLOEO-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(s1)SCc1ccccc1
Isomeric Smiles
s1c(nnc1S)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
6.876057
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4416997
LogD (pH = 7.4)
2.8725111
Log P
3.4589114
Molar Refractivity
65.7663
Polarizability
24.835953
Polar Surface Area
25.78
Rotatable Bonds
3
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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