Molecule

ID:42172

General Information
Structure
MolImage
Molecular Formula
C₈H₄N₂S
Molecular Mass
160.19576
Exact Mass
160.00951914
Charge
0
InChI
InChI=1S/C8H4N2S/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4H
InChIKey
VABTYALPMVDJSR-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1cccs1)C#N
Isomeric Smiles
c1sc(cc1)C=C(C#N)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0854418
LogD (pH = 7.4)
2.0854418
Log P
2.0854418
Molar Refractivity
43.9827
Polarizability
15.876217
Polar Surface Area
47.58
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
No Data Available
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Molecule Details
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References
Bioactivity
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