Molecule

ID:37039

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
InChIKey
CZRHEROEPICLRO-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)[nH]c(=S)c1C#N
Isomeric Smiles
c1c([nH]c(=S)c(c1C)C#N)C
Calculated Properties
JChem
Acid pKa
10.257588
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.1640173
LogD (pH = 7.4)
1.1634904
Log P
1.1640241
Molar Refractivity
51.1909
Polarizability
18.681664
Polar Surface Area
35.82
Rotatable Bonds
0
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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