Molecule

ID:27439

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃NO₂S
Molecular Mass
295.35562
Exact Mass
295.06669966
Charge
0
InChI
InChI=1S/C17H13NO2S/c1-11(19)12-6-8-13(9-7-12)18-17(20)15-10-21-16-5-3-2-4-14(15)16/h2-10H,1H3,(H,18,20)
InChIKey
WFYHICIKAMKGJX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1csc2c1cccc2)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
c1(C(=O)Nc2ccc(C(=O)C)cc2)csc2c1cccc2
Calculated Properties
JChem
Acid pKa
10.787095
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4988008
LogD (pH = 7.4)
3.4986336
Log P
3.498803
Molar Refractivity
85.3344
Polarizability
32.85785
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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