Molecule
ID:41199
General Information
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c1-6-5-7(10-9-6)8-3-2-4-11-8/h2-5H,1H3,(H,9,10)
InChIKey
SVPUABRSNLEURW-UHFFFAOYSA-N
Canonic Smiles
Cc1n[nH]c(c1)c1cccs1
Isomeric Smiles
c1([nH]nc(c1)C)c1sccc1
Calculated Properties
JChem
Acid pKa
13.689839
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7525784
LogD (pH = 7.4)
1.7531668
Log P
1.7531745
Molar Refractivity
46.2405
Polarizability
18.503565
Polar Surface Area
28.68
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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