Molecule

ID:43165

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c1-6-7(5-9-10-6)8-3-2-4-11-8/h2-5H,1H3,(H,9,10)
InChIKey
VMKBIVWGYKYTRT-UHFFFAOYSA-N
Canonic Smiles
Cc1n[nH]cc1c1cccs1
Isomeric Smiles
c1(c2sccc2)c(n[nH]c1)C
Calculated Properties
JChem
Acid pKa
14.531651
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8325636
LogD (pH = 7.4)
1.8331656
Log P
1.8331734
Molar Refractivity
46.363
Polarizability
18.512093
Polar Surface Area
28.68
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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