Molecule

ID:12729

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄S
Molecular Mass
244.26758
Exact Mass
244.05177787
Charge
0
InChI
InChI=1S/C9H12N2O4S/c1-4(2)6-7(14)10-9(11-8(6)15)16-3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H2,10,11,14,15)
InChIKey
LMAAQXIRMQYYOZ-UHFFFAOYSA-N
Canonic Smiles
CC(c1c(O)nc([nH]c1=O)SCC(=O)O)C
Isomeric Smiles
C(=O)(CSc1nc(c(c(=O)[nH]1)C(C)C)O)O
Calculated Properties
JChem
Acid pKa
3.8857427
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.32814923
LogD (pH = 7.4)
-2.1366193
Log P
1.294606
Molar Refractivity
68.2864
Polarizability
22.641886
Polar Surface Area
98.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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