Molecule

ID:5127

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₂S
Molecular Mass
218.2716
Exact Mass
218.04015056
Charge
0
InChI
InChI=1S/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)
InChIKey
LZCLZDCSBDVAOV-UHFFFAOYSA-N
Canonic Smiles
O[S@@](=O)c1ccccc1c1ccccc1
Isomeric Smiles
c1c(c(ccc1)[S@](=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
0.96002424
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.21015412
LogD (pH = 7.4)
0.20723423
Log P
2.5835958
Molar Refractivity
62.3403
Polarizability
25.330652
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.29
LOG S
-2.11
Solubility (Water)
1.69e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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