Molecule

ID:115102

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-3-6-5(2)10-9(11-8(6)14)15-4-7(12)13/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey
QWSHBMYGGACYGT-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(SCC(=O)O)[nH]c(=O)c1CC
Isomeric Smiles
[nH]1c(=O)c(c(nc1SCC(=O)O)C)CC
Calculated Properties
JChem
Acid pKa
4.016663
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.41982424
LogD (pH = 7.4)
-2.0758648
Log P
1.073678
Molar Refractivity
58.2784
Polarizability
21.959522
Polar Surface Area
78.76
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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