Molecule

ID:88328

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄S
Molecular Mass
244.26758
Exact Mass
244.05177787
Charge
0
InChI
InChI=1S/C9H12N2O4S/c1-14-7-3-8(15-2)11-6(10-7)4-16-5-9(12)13/h3H,4-5H2,1-2H3,(H,12,13)
InChIKey
GTTIVEFOQOOXIM-UHFFFAOYSA-N
Canonic Smiles
COc1nc(CSCC(=O)O)nc(c1)OC
Isomeric Smiles
n1c(cc(nc1CSCC(=O)O)OC)OC
Calculated Properties
JChem
Acid pKa
3.178159
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.1909559
LogD (pH = 7.4)
-2.3577313
Log P
0.9152114
Molar Refractivity
59.6125
Polarizability
22.812109
Polar Surface Area
81.54
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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