Molecule

ID:26414

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂S
Molecular Mass
261.3394
Exact Mass
261.08234973
Charge
0
InChI
InChI=1S/C14H15NO2S/c1-2-8-17-14(16)12-11(9-18-13(12)15)10-6-4-3-5-7-10/h3-7,9H,2,8,15H2,1H3
InChIKey
LKXQNNNAZINRAA-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)scc1c1ccccc1
Isomeric Smiles
c1(c(csc1N)c1ccccc1)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
17.596447
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2707906
LogD (pH = 7.4)
4.2707906
Log P
4.2707906
Molar Refractivity
73.4582
Polarizability
29.180357
Polar Surface Area
52.32
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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