Molecule

ID:36817

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃S
Molecular Mass
266.31616
Exact Mass
266.07251332
Charge
0
InChI
InChI=1S/C12H14N2O3S/c1-3-4-8-7-9(12(16)17-2)11(18-8)14-10(15)5-6-13/h7H,3-5H2,1-2H3,(H,14,15)
InChIKey
IBYVSQHFHWKMHP-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc(cc1C(=O)OC)CCC
Isomeric Smiles
c1(c(NC(=O)CC#N)sc(c1)CCC)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.0482235
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2960348
LogD (pH = 7.4)
3.2951198
Log P
3.2960465
Molar Refractivity
68.7167
Polarizability
25.536913
Polar Surface Area
79.19
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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