Molecule

ID:5942

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₃S
Molecular Mass
234.271
Exact Mass
234.03506518
Charge
0
InChI
InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)
InChIKey
HPKSNFTYZHYEKV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1c1ccccc1[S@](=O)O
Isomeric Smiles
c1c(c(ccc1)[S@](=O)O)c1ccccc1O
Calculated Properties
JChem
Acid pKa
0.8835901
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.09391527
LogD (pH = 7.4)
-0.098571554
Log P
2.2800303
Molar Refractivity
64.3212
Polarizability
25.910656
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.1
LOG S
-1.89
Solubility (Water)
3.02e+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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