Molecule

ID:81707

General Information
Structure
MolImage
Molecular Formula
C₄H₅NOS
Molecular Mass
115.1536
Exact Mass
115.00918479
Charge
0
InChI
InChI=1S/C4H5NOS/c1-4(6)7-3-2-5/h3H2,1H3
InChIKey
XMDLKUYYOPPWRL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)SCC#N
Isomeric Smiles
N#CCSC(=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.09822387
LogD (pH = 7.4)
-0.09822387
Log P
-0.09822387
Molar Refractivity
28.92
Polarizability
11.150018
Polar Surface Area
40.86
Rotatable Bonds
2
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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