Molecule

ID:40750

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c1-7-3-5-9(6-4-7)11-13-8(2)10(16-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKey
AJUWPIKGVOGPRL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)c1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.078815
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.69617033
LogD (pH = 7.4)
-0.37360898
Log P
3.0916228
Molar Refractivity
73.041
Polarizability
24.25548
Polar Surface Area
50.19
Rotatable Bonds
2
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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