Molecule

ID:116254

General Information
Structure
Molecular Formula
C₈H₈N₂S₂
Molecular Mass
196.29252
Exact Mass
196.01289027
Charge
0
InChI
InChI=1S/C8H8N2S2/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)
InChIKey
BPFNFLNMAZXZRJ-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc2c1nc(s2)N
Isomeric Smiles
n1c(sc2c1c(SC)ccc2)N
Calculated Properties
JChem
Acid pKa
16.54118
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5839431
LogD (pH = 7.4)
2.5968459
Log P
2.597013
Molar Refractivity
54.0613
Polarizability
21.639732
Polar Surface Area
38.91
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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