Molecule

ID:54027

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-3-14-10(13)7-4-6(2)12-9(15)8(7)5-11/h4H,3H2,1-2H3,(H,12,15)
InChIKey
WBMMFDGNOQLZNF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(C)nc(c1C#N)S
Isomeric Smiles
c1c(nc(c(c1C(=O)OCC)C#N)S)C
Calculated Properties
JChem
Acid pKa
6.9771137
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7772905
LogD (pH = 7.4)
1.2700464
Log P
1.7909894
Molar Refractivity
59.3114
Polarizability
22.381067
Polar Surface Area
62.98
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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