Molecule

ID:26675

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₃S
Molecular Mass
291.36538
Exact Mass
291.09291441
Charge
0
InChI
InChI=1S/C15H17NO3S/c1-4-19-11-7-5-10(6-8-11)12-9(2)20-14(16)13(12)15(17)18-3/h5-8H,4,16H2,1-3H3
InChIKey
ACNZKNXQDDAADG-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1c(C)sc(c1C(=O)OC)N
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)OCC)C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.519142
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.236458
LogD (pH = 7.4)
4.236458
Log P
4.236458
Molar Refractivity
80.4537
Polarizability
31.61093
Polar Surface Area
61.55
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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