Molecule

ID:36884

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-3-7-6-8(11(15)16-2)10(17-7)13-9(14)4-5-12/h6H,3-4H2,1-2H3,(H,13,14)
InChIKey
ZNQDACKKEQFRKH-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc(cc1C(=O)OC)CC
Isomeric Smiles
c1(c(NC(=O)CC#N)sc(c1)CC)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.050644
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8514662
LogD (pH = 7.4)
2.8505564
Log P
2.8514779
Molar Refractivity
64.1157
Polarizability
23.714083
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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