Molecule

ID:12244

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂S₃
Molecular Mass
202.32024
Exact Mass
201.9693112
Charge
0
InChI
InChI=1S/C6H6N2S3/c1-9-5-4(3-7)6(10-2)11-8-5/h1-2H3
InChIKey
BDBFZCOZJOTIFS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(SC)snc1SC
Isomeric Smiles
c1(c(nsc1SC)SC)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8158414
LogD (pH = 7.4)
2.815843
Log P
2.8158433
Molar Refractivity
52.7118
Polarizability
19.8009
Polar Surface Area
36.68
Rotatable Bonds
2
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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