Molecule

ID:14704

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-6(8(13)14)2-3-7(12)11-9-10-4-5-15-9/h4-6H,2-3H2,1H3,(H,13,14)(H,10,11,12)
InChIKey
OONRYWBUICKQEV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nccs1)CCC(C(=O)O)C
Isomeric Smiles
c1(NC(=O)CCC(C(=O)O)C)nccs1
Calculated Properties
JChem
Acid pKa
4.0430074
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.10198651
LogD (pH = 7.4)
-1.7677376
Log P
1.3664167
Molar Refractivity
55.6715
Polarizability
21.022533
Polar Surface Area
79.29
Rotatable Bonds
5
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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