Molecule

ID:85986

General Information
Structure
MolImage
Molecular Formula
C₉H₄N₂OS
Molecular Mass
188.20586
Exact Mass
188.00443376
Charge
0
InChI
InChI=1S/C9H4N2OS/c10-4-7(5-11)3-9-8(6-12)1-2-13-9/h1-3,6H
InChIKey
ZBGBMYWHRGIAPW-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1sccc1C=O)C#N
Isomeric Smiles
s1c(c(cc1)C=O)C=C(C#N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7979442
LogD (pH = 7.4)
1.7979442
Log P
1.7979442
Molar Refractivity
50.5667
Polarizability
17.820896
Polar Surface Area
64.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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