Molecule

ID:11067

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c13-11(14)7-15-10-6-5-8-3-1-2-4-9(8)12-10/h1-6H,7H2,(H,13,14)
InChIKey
WOZJGFBFMIWEGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccc2c(n1)cccc2
Isomeric Smiles
n1c(SCC(=O)O)ccc2c1cccc2
Calculated Properties
JChem
Acid pKa
4.081676
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0183911
LogD (pH = 7.4)
-0.6328224
Log P
2.2772272
Molar Refractivity
59.2839
Polarizability
24.196003
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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