Molecule

ID:17277

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂S
Molecular Mass
261.3394
Exact Mass
261.08234973
Charge
0
InChI
InChI=1S/C14H15NO2S/c1-8-4-5-9(2)11(6-8)14-12(7-13(16)17)18-10(3)15-14/h4-6H,7H2,1-3H3,(H,16,17)
InChIKey
QBWJUZWIXSEGQY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc(nc1c1cc(C)ccc1C)C
Isomeric Smiles
c1(c2c(ccc(c2)C)C)c(sc(n1)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.953759
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9280996
LogD (pH = 7.4)
1.1694552
Log P
3.5852096
Molar Refractivity
71.6454
Polarizability
28.52516
Polar Surface Area
50.19
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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