Molecule

ID:25639

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₂S
Molecular Mass
283.34492
Exact Mass
283.06669966
Charge
0
InChI
InChI=1S/C16H13NO2S/c1-2-10-5-6-13-11(8-10)12(16(18)19)9-14(17-13)15-4-3-7-20-15/h3-9H,2H2,1H3,(H,18,19)
InChIKey
KIQARWZTNCCNMN-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)c(cc(n2)c1cccs1)C(=O)O
Isomeric Smiles
c1(c2c(nc(c1)c1sccc1)ccc(c2)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5710595
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6323023
LogD (pH = 7.4)
1.2033892
Log P
4.5566974
Molar Refractivity
78.5318
Polarizability
32.516453
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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