Molecule

ID:31221

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S
Molecular Mass
278.32686
Exact Mass
278.07251332
Charge
0
InChI
InChI=1S/C13H14N2O3S/c1-2-18-9-5-3-8(4-6-9)12-10(7-11(16)17)19-13(14)15-12/h3-6H,2,7H2,1H3,(H2,14,15)(H,16,17)
InChIKey
ULWCKQAYTVKDQI-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1nc(sc1CC(=O)O)N
Isomeric Smiles
c1(c(nc(s1)N)c1ccc(cc1)OCC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.59375
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2703378
LogD (pH = 7.4)
-0.45169267
Log P
2.0372462
Molar Refractivity
72.5078
Polarizability
28.743002
Polar Surface Area
85.44
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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