Molecule

ID:37557

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₄S
Molecular Mass
272.32074
Exact Mass
272.083078
Charge
0
InChI
InChI=1S/C11H16N2O4S/c1-5-16-8(14)7-6-18-9(12-7)13-10(15)17-11(2,3)4/h6H,5H2,1-4H3,(H,12,13,15)
InChIKey
CSKBQHOSNPFIQC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)NC(=O)OC(C)(C)C
Isomeric Smiles
s1cc(nc1NC(=O)OC(C)(C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.082706
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7733848
LogD (pH = 7.4)
2.7733765
Log P
2.773385
Molar Refractivity
67.4338
Polarizability
25.64428
Polar Surface Area
77.52
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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