Molecule

ID:26486

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(10(3)19-14(13)16)11-7-5-4-6-8-11/h4-9H,16H2,1-3H3
InChIKey
JIBGKVYZZGECIN-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)sc(c1c1ccccc1)C)C
Isomeric Smiles
c1(c(sc(c1c1ccccc1)C)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
18.498703
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8107038
LogD (pH = 7.4)
4.8107038
Log P
4.8107038
Molar Refractivity
78.4093
Polarizability
30.942207
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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