Molecule

ID:26334

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-3-14-9(13)5-4(2)6(7(10)12)15-8(5)11/h3,11H2,1-2H3,(H2,10,12)
InChIKey
KZNNKLUXBNFFLZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1C)C(=O)N
Isomeric Smiles
c1(c(sc(c1C)C(=O)N)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
14.367033
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5975437
LogD (pH = 7.4)
1.5975438
Log P
1.5975438
Molar Refractivity
57.7017
Polarizability
21.141699
Polar Surface Area
95.41
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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