Molecule

ID:21865

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂S
Molecular Mass
210.2529
Exact Mass
210.04629857
Charge
0
InChI
InChI=1S/C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3
InChIKey
NCCMCRFYSZRBBG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c(c1C)C#N)N
Isomeric Smiles
c1(c(sc(c1C)C(=O)OCC)N)C#N
Calculated Properties
JChem
Acid pKa
17.35083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9529997
LogD (pH = 7.4)
1.9529997
Log P
1.9529997
Molar Refractivity
54.3449
Polarizability
20.073008
Polar Surface Area
76.11
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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