Molecule
ID:41012
General Information
Molecular Formula
C₈H₆N₂S₂
Molecular Mass
194.27664
Exact Mass
193.9972402
Charge
0
InChI
InChI=1S/C8H6N2S2/c11-8-7(9-10-12-8)6-4-2-1-3-5-6/h1-5,11H
InChIKey
LGKVSIKXYCERCE-UHFFFAOYSA-N
Canonic Smiles
Sc1snnc1c1ccccc1
Isomeric Smiles
c1(c(snn1)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.251533
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4393892
LogD (pH = 7.4)
1.500338
Log P
2.8542624
Molar Refractivity
52.2899
Polarizability
21.272348
Polar Surface Area
25.78
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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