Molecule

ID:75933

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₂S
Molecular Mass
178.20774
Exact Mass
178.00885043
Charge
0
InChI
InChI=1S/C9H6O2S/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)
InChIKey
LJPSRTWIAXVPIS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1scc2
Isomeric Smiles
s1ccc2c1c(ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.038184
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.079200335
LogD (pH = 7.4)
-0.9630267
Log P
2.5068536
Molar Refractivity
46.6543
Polarizability
18.821636
Polar Surface Area
37.3
Rotatable Bonds
1
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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