Molecule

ID:88190

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₃S
Molecular Mass
170.18574
Exact Mass
170.00376505
Charge
0
InChI
InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10)
InChIKey
LIKIMWYKJUFVJP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(s1)C(=O)O
Isomeric Smiles
s1c(ccc1C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
3.3007345
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9483609
LogD (pH = 7.4)
-2.1921482
Log P
1.2337971
Molar Refractivity
40.391
Polarizability
15.2071
Polar Surface Area
54.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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