Molecule

ID:30788

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S
Molecular Mass
233.28624
Exact Mass
233.0510496
Charge
0
InChI
InChI=1S/C12H11NO2S/c1-8-11(12(14)15)16-10(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKey
SGWCGSNQYPEXBO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)Cc1ccccc1
Isomeric Smiles
c1(c(nc(s1)Cc1ccccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0961142
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.12042249
LogD (pH = 7.4)
-0.95363545
Log P
2.5108356
Molar Refractivity
62.0608
Polarizability
23.58581
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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