Molecule

ID:81034

General Information
Structure
Molecular Formula
C₄H₄N₂O₂S
Molecular Mass
144.15176
Exact Mass
143.99934838
Charge
0
InChI
InChI=1S/C4H4N2O2S/c5-1-3-9(7,8)4-2-6/h3-4H2
InChIKey
NNVQUTWFTPKDBS-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)CC#N
Isomeric Smiles
S(=O)(=O)(CC#N)CC#N
Calculated Properties
JChem
Acid pKa
5.166289
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.8139431
LogD (pH = 7.4)
-3.4947793
Log P
-1.3159721
Molar Refractivity
30.1628
Polarizability
12.13623
Polar Surface Area
81.72
Rotatable Bonds
2
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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