Molecule

ID:44371

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,9,10)
InChIKey
QVKPPRYUGJFISN-UHFFFAOYSA-N
Canonic Smiles
CNc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NC
Calculated Properties
JChem
Acid pKa
16.37867
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2673337
LogD (pH = 7.4)
2.27046
Log P
2.2705
Molar Refractivity
46.7958
Polarizability
18.59494
Polar Surface Area
24.92
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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