Molecule

ID:38069

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄S
Molecular Mass
212.22242
Exact Mass
212.01432974
Charge
0
InChI
InChI=1S/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3
InChIKey
NBLQZHPVSHJRML-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1cccs1
Isomeric Smiles
c1(C(=O)CC(=O)C(=O)OC)sccc1
Calculated Properties
JChem
Acid pKa
8.485219
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0040014
LogD (pH = 7.4)
1.9701729
Log P
2.0044503
Molar Refractivity
49.8099
Polarizability
19.235382
Polar Surface Area
60.44
Rotatable Bonds
5
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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