Molecule

ID:117033

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂S
Molecular Mass
138.19024
Exact Mass
138.0251692
Charge
0
InChI
InChI=1S/C6H6N2S/c7-3-5-1-2-6(4-8)9-5/h1-2H,3,7H2
InChIKey
FHYNZXSHHPBOBK-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(s1)C#N
Isomeric Smiles
s1c(C#N)ccc1CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7544004
LogD (pH = 7.4)
-0.20047317
Log P
1.0004312
Molar Refractivity
36.927
Polarizability
14.198697
Polar Surface Area
49.81
Rotatable Bonds
1
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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