Molecule

ID:21579

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c9-4-6-5-2-1-3-7(5)11-8(6)10/h1-3,10H2
InChIKey
RILAXFOADRDGPQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc2c1CCC2
Isomeric Smiles
c1(c(sc2c1CCC2)N)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.086979
LogD (pH = 7.4)
2.086979
Log P
2.086979
Molar Refractivity
45.565
Polarizability
16.599483
Polar Surface Area
49.81
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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