Molecule

ID:114618

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃S
Molecular Mass
212.26548
Exact Mass
212.05071524
Charge
0
InChI
InChI=1S/C10H12O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2
InChIKey
FSEYHWQLJZBUCB-UHFFFAOYSA-N
Canonic Smiles
OC1CCCS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)c2c(C(O)CCC1)cccc2
Calculated Properties
JChem
Acid pKa
14.086648
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6639584
LogD (pH = 7.4)
0.66395825
Log P
0.6639584
Molar Refractivity
54.0057
Polarizability
21.733381
Polar Surface Area
54.37
Rotatable Bonds
0
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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