Molecule

ID:26403

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₃S
Molecular Mass
291.36538
Exact Mass
291.09291441
Charge
0
InChI
InChI=1S/C15H17NO3S/c1-3-18-11-7-5-10(6-8-11)12-9-20-14(16)13(12)15(17)19-4-2/h5-9H,3-4,16H2,1-2H3
InChIKey
AIKLQCJSBQOIDZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1csc(c1C(=O)OCC)N
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.603584
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9474049
LogD (pH = 7.4)
3.9474049
Log P
3.9474049
Molar Refractivity
80.146
Polarizability
31.69161
Polar Surface Area
61.55
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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