Molecule

ID:14262

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃S
Molecular Mass
254.30546
Exact Mass
254.07251332
Charge
0
InChI
InChI=1S/C11H14N2O3S/c1-17-6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h2-3,5,7,9H,4,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
XPOZUYPEUMYKMV-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC(=O)c1cccnc1
Isomeric Smiles
c1(C(=O)NC(CCSC)C(=O)O)cccnc1
Calculated Properties
JChem
Acid pKa
3.1838071
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5328189
LogD (pH = 7.4)
-2.8663533
Log P
-0.2686228
Molar Refractivity
65.5434
Polarizability
25.102926
Polar Surface Area
79.29
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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