Molecule

ID:37614

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃S
Molecular Mass
212.26548
Exact Mass
212.05071524
Charge
0
InChI
InChI=1S/C10H12O3S/c1-13-6-7-14-9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
GBMHWQFSICHVDF-UHFFFAOYSA-N
Canonic Smiles
COCCSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCCOC)cccc1
Calculated Properties
JChem
Acid pKa
3.4100718
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.12555465
LogD (pH = 7.4)
-1.4479629
Log P
1.952385
Molar Refractivity
57.3198
Polarizability
21.931374
Polar Surface Area
46.53
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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