Molecule

ID:76663

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄S
Molecular Mass
244.26758
Exact Mass
244.05177787
Charge
0
InChI
InChI=1S/C9H12N2O4S/c1-3-14-8(12)6-5(10)7(16-11-6)9(13)15-4-2/h3-4,10H2,1-2H3
InChIKey
WOGOCIDRKQQKBG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1snc(c1N)C(=O)OCC
Isomeric Smiles
n1c(c(c(s1)C(=O)OCC)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
16.35612
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.452793
LogD (pH = 7.4)
2.452793
Log P
2.452793
Molar Refractivity
59.6593
Polarizability
22.007204
Polar Surface Area
91.51
Rotatable Bonds
6
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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