Molecule

ID:26451

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂S
Molecular Mass
261.3394
Exact Mass
261.08234973
Charge
0
InChI
InChI=1S/C14H15NO2S/c1-8-4-6-10(7-5-8)11-9(2)18-13(15)12(11)14(16)17-3/h4-7H,15H2,1-3H3
InChIKey
LMNFHXJWBKXKOW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc(c1c1ccc(cc1)C)C
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)C)C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.517075
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.550742
LogD (pH = 7.4)
4.550742
Log P
4.550742
Molar Refractivity
74.2831
Polarizability
29.018919
Polar Surface Area
52.32
Rotatable Bonds
3
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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