Molecule

ID:88948

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-4-2-3-5-9(8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
BNRSCIXYHUTATP-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(n1)c1ccccc1C(=O)O
Isomeric Smiles
s1c(nc(c1)c1ccccc1C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4867594
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33409902
LogD (pH = 7.4)
-0.96316457
Log P
2.142859
Molar Refractivity
57.7275
Polarizability
23.138004
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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