Molecule

ID:26432

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₂S
Molecular Mass
275.36598
Exact Mass
275.09799979
Charge
0
InChI
InChI=1S/C15H17NO2S/c1-9(2)18-15(17)13-12(8-19-14(13)16)11-6-4-10(3)5-7-11/h4-9H,16H2,1-3H3
InChIKey
ZWJLRSGOEDNXTE-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)scc1c1ccc(cc1)C)C
Isomeric Smiles
c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
17.59393
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.6782646
LogD (pH = 7.4)
4.6782646
Log P
4.6782646
Molar Refractivity
78.3942
Polarizability
30.944216
Polar Surface Area
52.32
Rotatable Bonds
4
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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