Molecule

ID:31252

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-5(2)6-3-7(12)11-9(10-6)15-4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKey
HOSYMAZROFACBF-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc(SCC(=O)O)[nH]c(=O)c1)C
Isomeric Smiles
n1c([nH]c(=O)cc1C(C)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0166683
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.37244546
LogD (pH = 7.4)
-2.028476
Log P
1.121054
Molar Refractivity
58.3159
Polarizability
21.95952
Polar Surface Area
78.76
Rotatable Bonds
4
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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