Molecule

ID:36876

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-3-16-11(15)8-6-7(2)17-10(8)13-9(14)4-5-12/h6H,3-4H2,1-2H3,(H,13,14)
InChIKey
CQKKDUFMJNSDAR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(sc1NC(=O)CC#N)C
Isomeric Smiles
c1(c(NC(=O)CC#N)sc(c1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.058262
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7637057
LogD (pH = 7.4)
2.7628117
Log P
2.7637172
Molar Refractivity
64.3403
Polarizability
23.71418
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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