Molecule

ID:72301

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c1-6-2-3-7(4-10)9(11-6)14-5-8(12)13/h2-3H,5H2,1H3,(H,12,13)
InChIKey
QYCYSQBOJXUZOE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)SCC(=O)O)C#N
Isomeric Smiles
c1c(nc(c(c1)C#N)SCC(=O)O)C
Calculated Properties
JChem
Acid pKa
1.8280452
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1769707
LogD (pH = 7.4)
-2.393509
Log P
0.9142954
Molar Refractivity
53.5188
Polarizability
20.331097
Polar Surface Area
73.98
Rotatable Bonds
3
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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