Molecule

ID:78593

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₃S
Molecular Mass
194.20714
Exact Mass
194.00376505
Charge
0
InChI
InChI=1S/C9H6O3S/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)
InChIKey
ZASUJVQPFQRFPQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)c1ccco1
Isomeric Smiles
s1c(ccc1C(=O)O)c1ccco1
Calculated Properties
JChem
Acid pKa
3.320231
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.08424894
LogD (pH = 7.4)
-1.1738486
Log P
2.247888
Molar Refractivity
47.5153
Polarizability
19.185112
Polar Surface Area
50.44
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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