Molecule

ID:27430

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂S
Molecular Mass
259.32352
Exact Mass
259.06669966
Charge
0
InChI
InChI=1S/C14H13NO2S/c1-9-6-12(8-18-9)14(17)15-13-5-3-4-11(7-13)10(2)16/h3-8H,1-2H3,(H,15,17)
InChIKey
MJSPKCRKZOXYCC-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(c1)C(=O)Nc1cccc(c1)C(=O)C
Isomeric Smiles
c1(C(=O)Nc2cc(C(=O)C)ccc2)cc(sc1)C
Calculated Properties
JChem
Acid pKa
10.540983
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.049077
LogD (pH = 7.4)
3.0487828
Log P
3.0490808
Molar Refractivity
74.1564
Polarizability
27.103533
Polar Surface Area
46.17
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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