Molecule

ID:79577

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₂S
Molecular Mass
218.2716
Exact Mass
218.04015056
Charge
0
InChI
InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
InChIKey
VWGKEVWFBOUAND-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Sc1ccc(cc1)O
Isomeric Smiles
S(c1ccc(cc1)O)c1ccc(cc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
3.54
LogD (pH = 5.5)
3.55
Log P
3.55
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.97
Polar Surface Area
40.46
Polarizability
22.64
Molar Refractivity
62.70
LOG S
-3.36
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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