Molecule

ID:36854

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-7(2)16-11(15)8-4-6-17-10(8)13-9(14)3-5-12/h4,6-7H,3H2,1-2H3,(H,13,14)
InChIKey
UGIPOHCANXCSFO-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sccc1C(=O)OC(C)C
Isomeric Smiles
c1(C(=O)OC(C)C)c(scc1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.94938
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5344167
LogD (pH = 7.4)
2.5332682
Log P
2.5344315
Molar Refractivity
63.7028
Polarizability
23.789165
Polar Surface Area
79.19
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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