Molecule

ID:30839

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-6-7(8(12)13)15-9(10-6)11-2-4-14-5-3-11/h2-5H2,1H3,(H,12,13)
InChIKey
IGJJRJBRRJIZBH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)N1CCOCC1
Isomeric Smiles
c1(sc(c(n1)C)C(=O)O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
3.8888028
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.49120793
LogD (pH = 7.4)
-2.0931184
Log P
1.1272246
Molar Refractivity
55.8746
Polarizability
20.839478
Polar Surface Area
62.66
Rotatable Bonds
2
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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