Molecule

ID:116204

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c1-10-6-4-2-3-5-7(6)11-8(10)9/h2-5,9H,1H3
InChIKey
VYFQTZSQRZCAGR-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=N)sc2c1cccc2
Isomeric Smiles
c1(=N)n(c2c(s1)cccc2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4513028
LogD (pH = 7.4)
2.008913
Log P
2.0237753
Molar Refractivity
59.4143
Polarizability
18.196815
Polar Surface Area
27.09
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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