Molecule

ID:59833

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂S
Molecular Mass
261.3394
Exact Mass
261.08234973
Charge
0
InChI
InChI=1S/C14H15NO2S/c1-9(2)10-3-5-11(6-4-10)14-15-12(8-18-14)7-13(16)17/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKey
LEJRZYYIWWJVAT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1ccc(cc1)C(C)C
Isomeric Smiles
n1c(scc1CC(=O)O)c1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
4.422934
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8066106
LogD (pH = 7.4)
1.048678
Log P
3.9254167
Molar Refractivity
81.4944
Polarizability
28.012918
Polar Surface Area
50.19
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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