Molecule

ID:37625

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂S
Molecular Mass
224.31924
Exact Mass
224.08710075
Charge
0
InChI
InChI=1S/C12H16O2S/c1-9(2)7-8-15-11-6-4-3-5-10(11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKey
UACLGFBCPUCMFP-UHFFFAOYSA-N
Canonic Smiles
CC(CCSc1ccccc1C(=O)O)C
Isomeric Smiles
c1(C(=O)O)c(SCCC(C)C)cccc1
Calculated Properties
JChem
Acid pKa
3.4150474
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.693008
LogD (pH = 7.4)
0.36712313
Log P
3.766186
Molar Refractivity
64.5445
Polarizability
24.905676
Polar Surface Area
37.3
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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