Molecule

ID:101255

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c1-7-12-9(10(15-7)11(13)14)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKey
APXSARIYDLVPAY-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(c(n1)c1ccccc1)C(=O)O
Isomeric Smiles
c1(c(nc(s1)C)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2367702
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33128867
LogD (pH = 7.4)
-0.86138195
Log P
2.5782013
Molar Refractivity
57.5116
Polarizability
23.158852
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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