Molecule

ID:26381

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₂S
Molecular Mass
275.36598
Exact Mass
275.09799979
Charge
0
InChI
InChI=1S/C15H17NO2S/c1-3-4-10-5-7-11(8-6-10)12-9-19-14(16)13(12)15(17)18-2/h5-9H,3-4,16H2,1-2H3
InChIKey
QFCWGVYJQBMRMX-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)c1csc(c1C(=O)OC)N
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)CCC)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.607555
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.7940187
LogD (pH = 7.4)
4.7940187
Log P
4.7940187
Molar Refractivity
78.4288
Polarizability
30.943357
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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